Material:

Zr3N4

ID:

MMD-1680

Explore database:

Compounds with the same formula: Zr3N4 (4 entries found)
Compounds with the same elements: Zr-N (17 entries found)
Navigation:
Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

Space group:

Crystal system

cubic

Space group number

220

Hermann-Mauguin

I-43d

Hall

I -4bd 2c 3

Point group

-43m

Structure data:

Normalized formula

Zr3N4

The number of formula units per unit cell

4

The total number of atoms per unit cell

28

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

6.8115

b (Å)

6.8115

c (Å)

6.8115

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

316.035

Density (g/cm3)

6.929

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-1496.4 meV/atom

Formation energy above hull

50.4 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Zr3N4

4 entries found

Compounds with the same elements: Zr-N

17 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Zr 12a 0.500000 0.250000 0.625000 -0.00 . .
2 Zr 12a 0.750000 0.875000 0.500000 -0.00 . .
3 Zr 12a 0.750000 0.125000 0.000000 -0.00 . .
4 Zr 12a 0.625000 0.500000 0.250000 -0.00 . .
5 Zr 12a 0.875000 0.500000 0.750000 -0.00 . .
6 Zr 12a 0.000000 0.250000 0.375000 -0.00 . .
7 Zr 12a 0.000000 0.750000 0.125000 -0.00 . .
8 Zr 12a 0.250000 0.375000 0.000000 -0.00 . .
9 Zr 12a 0.250000 0.625000 0.500000 -0.00 . .
10 Zr 12a 0.125000 0.000000 0.750000 -0.00 . .
11 Zr 12a 0.375000 0.000000 0.250000 -0.00 . .
12 Zr 12a 0.500000 0.750000 0.875000 -0.00 . .
13 N 16c 0.818451 0.818451 0.818451 0.00 . .
14 N 16c 0.931549 0.431549 0.068451 0.00 . .
15 N 16c 0.431549 0.068451 0.931549 0.00 . .
16 N 16c 0.568451 0.431549 0.931549 0.00 . .
17 N 16c 0.181549 0.318451 0.681549 0.00 . .
18 N 16c 0.818451 0.181549 0.681549 0.00 . .
19 N 16c 0.568451 0.568451 0.568451 -0.00 . .
20 N 16c 0.181549 0.681549 0.818451 0.00 . .
21 N 16c 0.318451 0.318451 0.318451 0.00 . .
22 N 16c 0.431549 0.931549 0.568451 0.00 . .
23 N 16c 0.931549 0.568451 0.431549 0.00 . .
24 N 16c 0.068451 0.931549 0.431549 0.00 . .
25 N 16c 0.681549 0.818451 0.181549 0.00 . .
26 N 16c 0.318451 0.681549 0.181549 0.00 . .
27 N 16c 0.068451 0.068451 0.068451 0.00 . .
28 N 16c 0.681549 0.181549 0.318451 0.00 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Zr 12a 2 Zr 12a 3.19 .
1 Zr 12a 3 Zr 12a 3.19 .
1 Zr 12a 4 Zr 12a 3.19 .
1 Zr 12a 5 Zr 12a 3.19 .
1 Zr 12a 6 Zr 12a 3.81 .
1 Zr 12a 7 Zr 12a 5.90 .
1 Zr 12a 8 Zr 12a 3.19 .
1 Zr 12a 9 Zr 12a 3.19 .
1 Zr 12a 10 Zr 12a 3.19 .
1 Zr 12a 11 Zr 12a 3.19 .
1 Zr 12a 12 Zr 12a 3.81 .
1 Zr 12a 13 N 16c 3.88 .
1 Zr 12a 14 N 16c 4.39 .
1 Zr 12a 15 N 16c 2.47 .
1 Zr 12a 16 N 16c 2.47 .
1 Zr 12a 17 N 16c 2.25 .
1 Zr 12a 18 N 16c 2.25 .
1 Zr 12a 19 N 16c 2.25 .
1 Zr 12a 20 N 16c 3.88 .
1 Zr 12a 21 N 16c 2.47 .
1 Zr 12a 22 N 16c 2.25 .
1 Zr 12a 23 N 16c 3.88 .
1 Zr 12a 24 N 16c 3.88 .
1 Zr 12a 25 N 16c 4.39 .
1 Zr 12a 26 N 16c 4.39 .
1 Zr 12a 27 N 16c 4.39 .
1 Zr 12a 28 N 16c 2.47 .
2 Zr 12a 3 Zr 12a 3.81 .
2 Zr 12a 4 Zr 12a 3.19 .
2 Zr 12a 5 Zr 12a 3.19 .
2 Zr 12a 6 Zr 12a 3.19 .
2 Zr 12a 7 Zr 12a 3.19 .
2 Zr 12a 8 Zr 12a 5.90 .
2 Zr 12a 9 Zr 12a 3.81 .
2 Zr 12a 10 Zr 12a 3.19 .
2 Zr 12a 11 Zr 12a 3.19 .
2 Zr 12a 12 Zr 12a 3.19 .
2 Zr 12a 13 N 16c 2.25 .
2 Zr 12a 14 N 16c 4.39 .
2 Zr 12a 15 N 16c 3.88 .
2 Zr 12a 16 N 16c 4.39 .
2 Zr 12a 17 N 16c 4.39 .
2 Zr 12a 18 N 16c 2.47 .
2 Zr 12a 19 N 16c 2.47 .
2 Zr 12a 20 N 16c 3.88 .
2 Zr 12a 21 N 16c 4.39 .
2 Zr 12a 22 N 16c 2.25 .
2 Zr 12a 23 N 16c 2.47 .
2 Zr 12a 24 N 16c 2.25 .
2 Zr 12a 25 N 16c 2.25 .
2 Zr 12a 26 N 16c 3.88 .
2 Zr 12a 27 N 16c 3.88 .
2 Zr 12a 28 N 16c 2.47 .
3 Zr 12a 4 Zr 12a 3.19 .
3 Zr 12a 5 Zr 12a 3.19 .
3 Zr 12a 6 Zr 12a 3.19 .
3 Zr 12a 7 Zr 12a 3.19 .
3 Zr 12a 8 Zr 12a 3.81 .
3 Zr 12a 9 Zr 12a 5.90 .
3 Zr 12a 10 Zr 12a 3.19 .
3 Zr 12a 11 Zr 12a 3.19 .
3 Zr 12a 12 Zr 12a 3.19 .
3 Zr 12a 13 N 16c 2.47 .
3 Zr 12a 14 N 16c 2.47 .
3 Zr 12a 15 N 16c 2.25 .
3 Zr 12a 16 N 16c 2.47 .
3 Zr 12a 17 N 16c 3.88 .
3 Zr 12a 18 N 16c 2.25 .
3 Zr 12a 19 N 16c 4.39 .
3 Zr 12a 20 N 16c 4.39 .
3 Zr 12a 21 N 16c 3.88 .
3 Zr 12a 22 N 16c 3.88 .
3 Zr 12a 23 N 16c 4.39 .
3 Zr 12a 24 N 16c 3.88 .
3 Zr 12a 25 N 16c 2.47 .
3 Zr 12a 26 N 16c 4.39 .
3 Zr 12a 27 N 16c 2.25 .
3 Zr 12a 28 N 16c 2.25 .
4 Zr 12a 5 Zr 12a 3.81 .
4 Zr 12a 6 Zr 12a 3.19 .
4 Zr 12a 7 Zr 12a 3.19 .
4 Zr 12a 8 Zr 12a 3.19 .
4 Zr 12a 9 Zr 12a 3.19 .
4 Zr 12a 10 Zr 12a 5.90 .
4 Zr 12a 11 Zr 12a 3.81 .
4 Zr 12a 12 Zr 12a 3.19 .
4 Zr 12a 13 N 16c 3.88 .
4 Zr 12a 14 N 16c 2.47 .
4 Zr 12a 15 N 16c 3.88 .
4 Zr 12a 16 N 16c 2.25 .
4 Zr 12a 17 N 16c 4.39 .
4 Zr 12a 18 N 16c 3.88 .
4 Zr 12a 19 N 16c 2.25 .
4 Zr 12a 20 N 16c 4.39 .
4 Zr 12a 21 N 16c 2.47 .
4 Zr 12a 22 N 16c 3.88 .
4 Zr 12a 23 N 16c 2.47 .
4 Zr 12a 24 N 16c 4.39 .
4 Zr 12a 25 N 16c 2.25 .
4 Zr 12a 26 N 16c 2.47 .
4 Zr 12a 27 N 16c 4.39 .
4 Zr 12a 28 N 16c 2.25 .
5 Zr 12a 6 Zr 12a 3.19 .
5 Zr 12a 7 Zr 12a 3.19 .
5 Zr 12a 8 Zr 12a 3.19 .
5 Zr 12a 9 Zr 12a 3.19 .
5 Zr 12a 10 Zr 12a 3.81 .
5 Zr 12a 11 Zr 12a 5.90 .
5 Zr 12a 12 Zr 12a 3.19 .
5 Zr 12a 13 N 16c 2.25 .
5 Zr 12a 14 N 16c 2.25 .
5 Zr 12a 15 N 16c 4.39 .
5 Zr 12a 16 N 16c 2.47 .
5 Zr 12a 17 N 16c 2.47 .
5 Zr 12a 18 N 16c 2.25 .
5 Zr 12a 19 N 16c 2.47 .
5 Zr 12a 20 N 16c 2.47 .
5 Zr 12a 21 N 16c 4.39 .
5 Zr 12a 22 N 16c 4.39 .
5 Zr 12a 23 N 16c 2.25 .
5 Zr 12a 24 N 16c 3.88 .
5 Zr 12a 25 N 16c 3.88 .
5 Zr 12a 26 N 16c 4.39 .
5 Zr 12a 27 N 16c 3.88 .
5 Zr 12a 28 N 16c 3.88 .
6 Zr 12a 7 Zr 12a 3.81 .
6 Zr 12a 8 Zr 12a 3.19 .
6 Zr 12a 9 Zr 12a 3.19 .
6 Zr 12a 10 Zr 12a 3.19 .
6 Zr 12a 11 Zr 12a 3.19 .
6 Zr 12a 12 Zr 12a 5.90 .
6 Zr 12a 13 N 16c 4.39 .
6 Zr 12a 14 N 16c 2.47 .
6 Zr 12a 15 N 16c 4.39 .
6 Zr 12a 16 N 16c 4.39 .
6 Zr 12a 17 N 16c 2.47 .
6 Zr 12a 18 N 16c 2.47 .
6 Zr 12a 19 N 16c 3.88 .
6 Zr 12a 20 N 16c 4.39 .
6 Zr 12a 21 N 16c 2.25 .
6 Zr 12a 22 N 16c 3.88 .
6 Zr 12a 23 N 16c 2.25 .
6 Zr 12a 24 N 16c 2.25 .
6 Zr 12a 25 N 16c 3.88 .
6 Zr 12a 26 N 16c 3.88 .
6 Zr 12a 27 N 16c 2.47 .
6 Zr 12a 28 N 16c 2.25 .
7 Zr 12a 8 Zr 12a 3.19 .
7 Zr 12a 9 Zr 12a 3.19 .
7 Zr 12a 10 Zr 12a 3.19 .
7 Zr 12a 11 Zr 12a 3.19 .
7 Zr 12a 12 Zr 12a 3.81 .
7 Zr 12a 13 N 16c 2.47 .
7 Zr 12a 14 N 16c 2.25 .
7 Zr 12a 15 N 16c 3.88 .
7 Zr 12a 16 N 16c 3.88 .
7 Zr 12a 17 N 16c 4.39 .
7 Zr 12a 18 N 16c 4.39 .
7 Zr 12a 19 N 16c 4.39 .
7 Zr 12a 20 N 16c 2.47 .
7 Zr 12a 21 N 16c 3.88 .
7 Zr 12a 22 N 16c 4.39 .
7 Zr 12a 23 N 16c 2.47 .
7 Zr 12a 24 N 16c 2.47 .
7 Zr 12a 25 N 16c 2.25 .
7 Zr 12a 26 N 16c 2.25 .
7 Zr 12a 27 N 16c 2.25 .
7 Zr 12a 28 N 16c 3.88 .
8 Zr 12a 9 Zr 12a 3.81 .
8 Zr 12a 10 Zr 12a 3.19 .
8 Zr 12a 11 Zr 12a 3.19 .
8 Zr 12a 12 Zr 12a 3.19 .
8 Zr 12a 13 N 16c 4.39 .
8 Zr 12a 14 N 16c 2.25 .
8 Zr 12a 15 N 16c 2.47 .
8 Zr 12a 16 N 16c 2.25 .
8 Zr 12a 17 N 16c 2.25 .
8 Zr 12a 18 N 16c 3.88 .
8 Zr 12a 19 N 16c 3.88 .
8 Zr 12a 20 N 16c 2.47 .
8 Zr 12a 21 N 16c 2.25 .
8 Zr 12a 22 N 16c 4.39 .
8 Zr 12a 23 N 16c 3.88 .
8 Zr 12a 24 N 16c 4.39 .
8 Zr 12a 25 N 16c 4.39 .
8 Zr 12a 26 N 16c 2.47 .
8 Zr 12a 27 N 16c 2.47 .
8 Zr 12a 28 N 16c 3.88 .
9 Zr 12a 10 Zr 12a 3.19 .
9 Zr 12a 11 Zr 12a 3.19 .
9 Zr 12a 12 Zr 12a 3.19 .
9 Zr 12a 13 N 16c 3.88 .
9 Zr 12a 14 N 16c 3.88 .
9 Zr 12a 15 N 16c 4.39 .
9 Zr 12a 16 N 16c 3.88 .
9 Zr 12a 17 N 16c 2.47 .
9 Zr 12a 18 N 16c 4.39 .
9 Zr 12a 19 N 16c 2.25 .
9 Zr 12a 20 N 16c 2.25 .
9 Zr 12a 21 N 16c 2.47 .
9 Zr 12a 22 N 16c 2.47 .
9 Zr 12a 23 N 16c 2.25 .
9 Zr 12a 24 N 16c 2.47 .
9 Zr 12a 25 N 16c 3.88 .
9 Zr 12a 26 N 16c 2.25 .
9 Zr 12a 27 N 16c 4.39 .
9 Zr 12a 28 N 16c 4.39 .
10 Zr 12a 11 Zr 12a 3.81 .
10 Zr 12a 12 Zr 12a 3.19 .
10 Zr 12a 13 N 16c 2.47 .
10 Zr 12a 14 N 16c 3.88 .
10 Zr 12a 15 N 16c 2.47 .
10 Zr 12a 16 N 16c 4.39 .
10 Zr 12a 17 N 16c 2.25 .
10 Zr 12a 18 N 16c 2.47 .
10 Zr 12a 19 N 16c 4.39 .
10 Zr 12a 20 N 16c 2.25 .
10 Zr 12a 21 N 16c 3.88 .
10 Zr 12a 22 N 16c 2.47 .
10 Zr 12a 23 N 16c 3.88 .
10 Zr 12a 24 N 16c 2.25 .
10 Zr 12a 25 N 16c 4.39 .
10 Zr 12a 26 N 16c 3.88 .
10 Zr 12a 27 N 16c 2.25 .
10 Zr 12a 28 N 16c 4.39 .
11 Zr 12a 12 Zr 12a 3.19 .
11 Zr 12a 13 N 16c 4.39 .
11 Zr 12a 14 N 16c 4.39 .
11 Zr 12a 15 N 16c 2.25 .
11 Zr 12a 16 N 16c 3.88 .
11 Zr 12a 17 N 16c 3.88 .
11 Zr 12a 18 N 16c 4.39 .
11 Zr 12a 19 N 16c 3.88 .
11 Zr 12a 20 N 16c 3.88 .
11 Zr 12a 21 N 16c 2.25 .
11 Zr 12a 22 N 16c 2.25 .
11 Zr 12a 23 N 16c 4.39 .
11 Zr 12a 24 N 16c 2.47 .
11 Zr 12a 25 N 16c 2.47 .
11 Zr 12a 26 N 16c 2.25 .
11 Zr 12a 27 N 16c 2.47 .
11 Zr 12a 28 N 16c 2.47 .
12 Zr 12a 13 N 16c 2.25 .
12 Zr 12a 14 N 16c 3.88 .
12 Zr 12a 15 N 16c 2.25 .
12 Zr 12a 16 N 16c 2.25 .
12 Zr 12a 17 N 16c 3.88 .
12 Zr 12a 18 N 16c 3.88 .
12 Zr 12a 19 N 16c 2.47 .
12 Zr 12a 20 N 16c 2.25 .
12 Zr 12a 21 N 16c 4.39 .
12 Zr 12a 22 N 16c 2.47 .
12 Zr 12a 23 N 16c 4.39 .
12 Zr 12a 24 N 16c 4.39 .
12 Zr 12a 25 N 16c 2.47 .
12 Zr 12a 26 N 16c 2.47 .
12 Zr 12a 27 N 16c 3.88 .
12 Zr 12a 28 N 16c 4.39 .
13 N 16c 14 N 16c 3.23 .
13 N 16c 15 N 16c 3.23 .
13 N 16c 16 N 16c 3.23 .
13 N 16c 17 N 16c 4.31 .
13 N 16c 18 N 16c 2.64 .
13 N 16c 19 N 16c 2.95 .
13 N 16c 20 N 16c 2.64 .
13 N 16c 21 N 16c 5.90 .
13 N 16c 22 N 16c 3.23 .
13 N 16c 23 N 16c 3.23 .
13 N 16c 24 N 16c 3.23 .
13 N 16c 25 N 16c 2.64 .
13 N 16c 26 N 16c 4.31 .
13 N 16c 27 N 16c 2.95 .
13 N 16c 28 N 16c 4.31 .
14 N 16c 15 N 16c 4.31 .
14 N 16c 16 N 16c 2.64 .
14 N 16c 17 N 16c 3.23 .
14 N 16c 18 N 16c 3.23 .
14 N 16c 19 N 16c 4.31 .
14 N 16c 20 N 16c 2.95 .
14 N 16c 21 N 16c 3.23 .
14 N 16c 22 N 16c 5.90 .
14 N 16c 23 N 16c 2.64 .
14 N 16c 24 N 16c 4.31 .
14 N 16c 25 N 16c 3.23 .
14 N 16c 26 N 16c 3.23 .
14 N 16c 27 N 16c 2.64 .
14 N 16c 28 N 16c 2.95 .
15 N 16c 16 N 16c 2.64 .
15 N 16c 17 N 16c 2.95 .
15 N 16c 18 N 16c 3.23 .
15 N 16c 19 N 16c 4.31 .
15 N 16c 20 N 16c 3.23 .
15 N 16c 21 N 16c 3.23 .
15 N 16c 22 N 16c 2.64 .
15 N 16c 23 N 16c 5.90 .
15 N 16c 24 N 16c 4.31 .
15 N 16c 25 N 16c 2.95 .
15 N 16c 26 N 16c 3.23 .
15 N 16c 27 N 16c 2.64 .
15 N 16c 28 N 16c 3.23 .
16 N 16c 17 N 16c 3.23 .
16 N 16c 18 N 16c 2.95 .
16 N 16c 19 N 16c 2.64 .
16 N 16c 20 N 16c 3.23 .
16 N 16c 21 N 16c 3.23 .
16 N 16c 22 N 16c 4.31 .
16 N 16c 23 N 16c 4.31 .
16 N 16c 24 N 16c 5.90 .
16 N 16c 25 N 16c 3.23 .
16 N 16c 26 N 16c 2.95 .
16 N 16c 27 N 16c 4.31 .
16 N 16c 28 N 16c 3.23 .
17 N 16c 18 N 16c 2.64 .
17 N 16c 19 N 16c 3.23 .
17 N 16c 20 N 16c 2.64 .
17 N 16c 21 N 16c 2.64 .
17 N 16c 22 N 16c 3.23 .
17 N 16c 23 N 16c 2.95 .
17 N 16c 24 N 16c 3.23 .
17 N 16c 25 N 16c 5.90 .
17 N 16c 26 N 16c 4.31 .
17 N 16c 27 N 16c 3.23 .
17 N 16c 28 N 16c 4.31 .
18 N 16c 19 N 16c 3.23 .
18 N 16c 20 N 16c 4.31 .
18 N 16c 21 N 16c 4.31 .
18 N 16c 22 N 16c 3.23 .
18 N 16c 23 N 16c 3.23 .
18 N 16c 24 N 16c 2.95 .
18 N 16c 25 N 16c 4.31 .
18 N 16c 26 N 16c 5.90 .
18 N 16c 27 N 16c 3.23 .
18 N 16c 28 N 16c 2.64 .
19 N 16c 20 N 16c 3.23 .
19 N 16c 21 N 16c 2.95 .
19 N 16c 22 N 16c 2.64 .
19 N 16c 23 N 16c 2.64 .
19 N 16c 24 N 16c 4.31 .
19 N 16c 25 N 16c 3.23 .
19 N 16c 26 N 16c 3.23 .
19 N 16c 27 N 16c 5.90 .
19 N 16c 28 N 16c 3.23 .
20 N 16c 21 N 16c 4.31 .
20 N 16c 22 N 16c 2.95 .
20 N 16c 23 N 16c 3.23 .
20 N 16c 24 N 16c 3.23 .
20 N 16c 25 N 16c 4.31 .
20 N 16c 26 N 16c 2.64 .
20 N 16c 27 N 16c 3.23 .
20 N 16c 28 N 16c 5.90 .
21 N 16c 22 N 16c 3.23 .
21 N 16c 23 N 16c 3.23 .
21 N 16c 24 N 16c 3.23 .
21 N 16c 25 N 16c 4.31 .
21 N 16c 26 N 16c 2.64 .
21 N 16c 27 N 16c 2.95 .
21 N 16c 28 N 16c 2.64 .
22 N 16c 23 N 16c 4.31 .
22 N 16c 24 N 16c 2.64 .
22 N 16c 25 N 16c 3.23 .
22 N 16c 26 N 16c 3.23 .
22 N 16c 27 N 16c 4.31 .
22 N 16c 28 N 16c 2.95 .
23 N 16c 24 N 16c 2.64 .
23 N 16c 25 N 16c 2.95 .
23 N 16c 26 N 16c 3.23 .
23 N 16c 27 N 16c 4.31 .
23 N 16c 28 N 16c 3.23 .
24 N 16c 25 N 16c 3.23 .
24 N 16c 26 N 16c 2.95 .
24 N 16c 27 N 16c 2.64 .
24 N 16c 28 N 16c 3.23 .
25 N 16c 26 N 16c 2.64 .
25 N 16c 27 N 16c 3.23 .
25 N 16c 28 N 16c 2.64 .
26 N 16c 27 N 16c 3.23 .
26 N 16c 28 N 16c 4.31 .
27 N 16c 28 N 16c 3.23 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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Terms and conditions

Pair-resolved magnetic exchange parameters:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (None, None, None) for magnetic anisotropy calculations
  • package: QE (v6.3)

LMTO-GF calculations

  • k-point grid: (kx, ky, kz) =
  • energy mesh: 41 points on an elliptical contour
  • package: Questaal (v7)

References:

References

Materials Project: mp-11661
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