Material:

Zr3N4

ID:

MMD-1687

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

orthorhombic

Space group number

62

Hermann-Mauguin

Pnma

Hall

-P 2ac 2n

Point group

mmm

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

7

Structure search

MP

Lattice parameters:

a (Å)

9.8962

b (Å)

3.3017

c (Å)

10.9036

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

356.267

Density (g/cm3)

6.147

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-1546.9 meV/atom

Formation energy above hull

0 meV, (stable)

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 4c 0.750000 0.770317 0.852966 0.00 . .
2 Zr 4c 0.250000 0.569795 0.624472 0.00 . .
3 Zr 4c 0.250000 0.606978 0.093544 0.00 . .
4 Zr 4c 0.250000 0.729683 0.352966 0.00 . .
5 Zr 4c 0.750000 0.270317 0.647034 0.00 . .
6 Zr 4c 0.250000 0.229683 0.147034 0.00 . .
7 Zr 4c 0.750000 0.930205 0.124472 0.00 . .
8 Zr 4c 0.750000 0.893022 0.593544 0.00 . .
9 Zr 4c 0.250000 0.106978 0.406456 0.00 . .
10 Zr 4c 0.750000 0.430205 0.375528 0.00 . .
11 Zr 4c 0.250000 0.069795 0.875528 0.00 . .
12 Zr 4c 0.750000 0.393022 0.906456 0.00 . .
13 N 4c 0.750000 0.143121 0.018347 -0.00 . .
14 N 4c 0.750000 0.102940 0.528627 -0.00 . .
15 N 4c 0.250000 0.397060 0.028627 -0.00 . .
16 N 4c 0.750000 0.494551 0.725650 -0.00 . .
17 N 4c 0.250000 0.005449 0.225650 -0.00 . .
18 N 4c 0.250000 0.763585 0.714394 -0.00 . .
19 N 4c 0.250000 0.897060 0.471373 -0.00 . .
20 N 4c 0.250000 0.505449 0.274350 -0.00 . .
21 N 4c 0.250000 0.263585 0.785606 -0.00 . .
22 N 4c 0.750000 0.736415 0.214394 -0.00 . .
23 N 4c 0.750000 0.602940 0.971373 -0.00 . .
24 N 4c 0.750000 0.994551 0.774350 -0.00 . .
25 N 4c 0.250000 0.856879 0.981653 -0.00 . .
26 N 4c 0.750000 0.236415 0.285606 -0.00 . .
27 N 4c 0.750000 0.643121 0.481653 -0.00 . .
28 N 4c 0.250000 0.356879 0.518347 -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 4c 2 Zr 4c 5.58 .
1 Zr 4c 3 Zr 4c 5.63 .
1 Zr 4c 4 Zr 4c 7.36 .
1 Zr 4c 5 Zr 4c 2.79 .
1 Zr 4c 6 Zr 4c 6.09 .
1 Zr 4c 7 Zr 4c 3.01 .
1 Zr 4c 8 Zr 4c 2.86 .
1 Zr 4c 9 Zr 4c 7.03 .
1 Zr 4c 10 Zr 4c 5.33 .
1 Zr 4c 11 Zr 4c 5.05 .
1 Zr 4c 12 Zr 4c 1.38 .
1 Zr 4c 13 N 4c 2.18 .
1 Zr 4c 14 N 4c 3.70 .
1 Zr 4c 15 N 4c 5.45 .
1 Zr 4c 16 N 4c 1.66 .
1 Zr 4c 17 N 4c 6.45 .
1 Zr 4c 18 N 4c 5.17 .
1 Zr 4c 19 N 4c 6.48 .
1 Zr 4c 20 N 4c 6.81 .
1 Zr 4c 21 N 4c 5.26 .
1 Zr 4c 22 N 4c 3.94 .
1 Zr 4c 23 N 4c 1.40 .
1 Zr 4c 24 N 4c 1.13 .
1 Zr 4c 25 N 4c 5.15 .
1 Zr 4c 26 N 4c 4.96 .
1 Zr 4c 27 N 4c 4.07 .
1 Zr 4c 28 N 4c 6.30 .
2 Zr 4c 3 Zr 4c 5.12 .
2 Zr 4c 4 Zr 4c 3.01 .
2 Zr 4c 5 Zr 4c 5.05 .
2 Zr 4c 6 Zr 4c 5.33 .
2 Zr 4c 7 Zr 4c 7.46 .
2 Zr 4c 8 Zr 4c 5.07 .
2 Zr 4c 9 Zr 4c 2.83 .
2 Zr 4c 10 Zr 4c 5.66 .
2 Zr 4c 11 Zr 4c 3.20 .
2 Zr 4c 12 Zr 4c 5.85 .
2 Zr 4c 13 N 4c 6.70 .
2 Zr 4c 14 N 4c 5.29 .
2 Zr 4c 15 N 4c 4.44 .
2 Zr 4c 16 N 4c 5.08 .
2 Zr 4c 17 N 4c 4.58 .
2 Zr 4c 18 N 4c 1.17 .
2 Zr 4c 19 N 4c 1.99 .
2 Zr 4c 20 N 4c 3.82 .
2 Zr 4c 21 N 4c 2.03 .
2 Zr 4c 22 N 4c 6.69 .
2 Zr 4c 23 N 4c 6.23 .
2 Zr 4c 24 N 4c 5.40 .
2 Zr 4c 25 N 4c 4.01 .
2 Zr 4c 26 N 4c 6.27 .
2 Zr 4c 27 N 4c 5.19 .
2 Zr 4c 28 N 4c 1.35 .
3 Zr 4c 4 Zr 4c 2.86 .
3 Zr 4c 5 Zr 4c 7.03 .
3 Zr 4c 6 Zr 4c 1.38 .
3 Zr 4c 7 Zr 4c 5.07 .
3 Zr 4c 8 Zr 4c 7.42 .
3 Zr 4c 9 Zr 4c 3.79 .
3 Zr 4c 10 Zr 4c 5.85 .
3 Zr 4c 11 Zr 4c 2.83 .
3 Zr 4c 12 Zr 4c 5.40 .
3 Zr 4c 13 N 4c 5.24 .
3 Zr 4c 14 N 4c 7.05 .
3 Zr 4c 15 N 4c 0.99 .
3 Zr 4c 16 N 4c 6.38 .
3 Zr 4c 17 N 4c 1.95 .
3 Zr 4c 18 N 4c 4.17 .
3 Zr 4c 19 N 4c 4.23 .
3 Zr 4c 20 N 4c 2.00 .
3 Zr 4c 21 N 4c 3.54 .
3 Zr 4c 22 N 4c 5.14 .
3 Zr 4c 23 N 4c 5.12 .
3 Zr 4c 24 N 4c 6.18 .
3 Zr 4c 25 N 4c 1.47 .
3 Zr 4c 26 N 4c 5.51 .
3 Zr 4c 27 N 4c 6.51 .
3 Zr 4c 28 N 4c 4.70 .
4 Zr 4c 5 Zr 4c 6.09 .
4 Zr 4c 6 Zr 4c 2.79 .
4 Zr 4c 7 Zr 4c 5.58 .
4 Zr 4c 8 Zr 4c 5.63 .
4 Zr 4c 9 Zr 4c 1.38 .
4 Zr 4c 10 Zr 4c 5.05 .
4 Zr 4c 11 Zr 4c 5.33 .
4 Zr 4c 12 Zr 4c 7.03 .
4 Zr 4c 13 N 4c 6.30 .
4 Zr 4c 14 N 4c 5.45 .
4 Zr 4c 15 N 4c 3.70 .
4 Zr 4c 16 N 4c 6.45 .
4 Zr 4c 17 N 4c 1.66 .
4 Zr 4c 18 N 4c 3.94 .
4 Zr 4c 19 N 4c 1.40 .
4 Zr 4c 20 N 4c 1.13 .
4 Zr 4c 21 N 4c 4.96 .
4 Zr 4c 22 N 4c 5.17 .
4 Zr 4c 23 N 4c 6.48 .
4 Zr 4c 24 N 4c 6.81 .
4 Zr 4c 25 N 4c 4.07 .
4 Zr 4c 26 N 4c 5.26 .
4 Zr 4c 27 N 4c 5.15 .
4 Zr 4c 28 N 4c 2.18 .
5 Zr 4c 6 Zr 4c 7.36 .
5 Zr 4c 7 Zr 4c 5.33 .
5 Zr 4c 8 Zr 4c 1.38 .
5 Zr 4c 9 Zr 4c 5.63 .
5 Zr 4c 10 Zr 4c 3.01 .
5 Zr 4c 11 Zr 4c 5.58 .
5 Zr 4c 12 Zr 4c 2.86 .
5 Zr 4c 13 N 4c 4.07 .
5 Zr 4c 14 N 4c 1.40 .
5 Zr 4c 15 N 4c 6.48 .
5 Zr 4c 16 N 4c 1.13 .
5 Zr 4c 17 N 4c 6.81 .
5 Zr 4c 18 N 4c 5.26 .
5 Zr 4c 19 N 4c 5.45 .
5 Zr 4c 20 N 4c 6.45 .
5 Zr 4c 21 N 4c 5.17 .
5 Zr 4c 22 N 4c 4.96 .
5 Zr 4c 23 N 4c 3.70 .
5 Zr 4c 24 N 4c 1.66 .
5 Zr 4c 25 N 4c 6.30 .
5 Zr 4c 26 N 4c 3.94 .
5 Zr 4c 27 N 4c 2.18 .
5 Zr 4c 28 N 4c 5.15 .
6 Zr 4c 7 Zr 4c 5.05 .
6 Zr 4c 8 Zr 4c 7.03 .
6 Zr 4c 9 Zr 4c 2.86 .
6 Zr 4c 10 Zr 4c 5.58 .
6 Zr 4c 11 Zr 4c 3.01 .
6 Zr 4c 12 Zr 4c 5.63 .
6 Zr 4c 13 N 4c 5.15 .
6 Zr 4c 14 N 4c 6.48 .
6 Zr 4c 15 N 4c 1.40 .
6 Zr 4c 16 N 4c 6.81 .
6 Zr 4c 17 N 4c 1.13 .
6 Zr 4c 18 N 4c 4.96 .
6 Zr 4c 19 N 4c 3.70 .
6 Zr 4c 20 N 4c 1.66 .
6 Zr 4c 21 N 4c 3.94 .
6 Zr 4c 22 N 4c 5.26 .
6 Zr 4c 23 N 4c 5.45 .
6 Zr 4c 24 N 4c 6.45 .
6 Zr 4c 25 N 4c 2.18 .
6 Zr 4c 26 N 4c 5.17 .
6 Zr 4c 27 N 4c 6.30 .
6 Zr 4c 28 N 4c 4.07 .
7 Zr 4c 8 Zr 4c 5.12 .
7 Zr 4c 9 Zr 4c 5.85 .
7 Zr 4c 10 Zr 4c 3.20 .
7 Zr 4c 11 Zr 4c 5.66 .
7 Zr 4c 12 Zr 4c 2.83 .
7 Zr 4c 13 N 4c 1.35 .
7 Zr 4c 14 N 4c 4.44 .
7 Zr 4c 15 N 4c 5.29 .
7 Zr 4c 16 N 4c 4.58 .
7 Zr 4c 17 N 4c 5.08 .
7 Zr 4c 18 N 4c 6.69 .
7 Zr 4c 19 N 4c 6.23 .
7 Zr 4c 20 N 4c 5.40 .
7 Zr 4c 21 N 4c 6.27 .
7 Zr 4c 22 N 4c 1.17 .
7 Zr 4c 23 N 4c 1.99 .
7 Zr 4c 24 N 4c 3.82 .
7 Zr 4c 25 N 4c 5.19 .
7 Zr 4c 26 N 4c 2.03 .
7 Zr 4c 27 N 4c 4.01 .
7 Zr 4c 28 N 4c 6.70 .
8 Zr 4c 9 Zr 4c 5.40 .
8 Zr 4c 10 Zr 4c 2.83 .
8 Zr 4c 11 Zr 4c 5.85 .
8 Zr 4c 12 Zr 4c 3.79 .
8 Zr 4c 13 N 4c 4.70 .
8 Zr 4c 14 N 4c 0.99 .
8 Zr 4c 15 N 4c 7.05 .
8 Zr 4c 16 N 4c 1.95 .
8 Zr 4c 17 N 4c 6.38 .
8 Zr 4c 18 N 4c 5.14 .
8 Zr 4c 19 N 4c 5.12 .
8 Zr 4c 20 N 4c 6.18 .
8 Zr 4c 21 N 4c 5.51 .
8 Zr 4c 22 N 4c 4.17 .
8 Zr 4c 23 N 4c 4.23 .
8 Zr 4c 24 N 4c 2.00 .
8 Zr 4c 25 N 4c 6.51 .
8 Zr 4c 26 N 4c 3.54 .
8 Zr 4c 27 N 4c 1.47 .
8 Zr 4c 28 N 4c 5.24 .
9 Zr 4c 10 Zr 4c 5.07 .
9 Zr 4c 11 Zr 4c 5.12 .
9 Zr 4c 12 Zr 4c 7.42 .
9 Zr 4c 13 N 4c 6.51 .
9 Zr 4c 14 N 4c 5.12 .
9 Zr 4c 15 N 4c 4.23 .
9 Zr 4c 16 N 4c 6.18 .
9 Zr 4c 17 N 4c 2.00 .
9 Zr 4c 18 N 4c 3.54 .
9 Zr 4c 19 N 4c 0.99 .
9 Zr 4c 20 N 4c 1.95 .
9 Zr 4c 21 N 4c 4.17 .
9 Zr 4c 22 N 4c 5.51 .
9 Zr 4c 23 N 4c 7.05 .
9 Zr 4c 24 N 4c 6.38 .
9 Zr 4c 25 N 4c 4.70 .
9 Zr 4c 26 N 4c 5.14 .
9 Zr 4c 27 N 4c 5.24 .
9 Zr 4c 28 N 4c 1.47 .
10 Zr 4c 11 Zr 4c 7.46 .
10 Zr 4c 12 Zr 4c 5.12 .
10 Zr 4c 13 N 4c 4.01 .
10 Zr 4c 14 N 4c 1.99 .
10 Zr 4c 15 N 4c 6.23 .
10 Zr 4c 16 N 4c 3.82 .
10 Zr 4c 17 N 4c 5.40 .
10 Zr 4c 18 N 4c 6.27 .
10 Zr 4c 19 N 4c 5.29 .
10 Zr 4c 20 N 4c 5.08 .
10 Zr 4c 21 N 4c 6.69 .
10 Zr 4c 22 N 4c 2.03 .
10 Zr 4c 23 N 4c 4.44 .
10 Zr 4c 24 N 4c 4.58 .
10 Zr 4c 25 N 4c 6.70 .
10 Zr 4c 26 N 4c 1.17 .
10 Zr 4c 27 N 4c 1.35 .
10 Zr 4c 28 N 4c 5.19 .
11 Zr 4c 12 Zr 4c 5.07 .
11 Zr 4c 13 N 4c 5.19 .
11 Zr 4c 14 N 4c 6.23 .
11 Zr 4c 15 N 4c 1.99 .
11 Zr 4c 16 N 4c 5.40 .
11 Zr 4c 17 N 4c 3.82 .
11 Zr 4c 18 N 4c 2.03 .
11 Zr 4c 19 N 4c 4.44 .
11 Zr 4c 20 N 4c 4.58 .
11 Zr 4c 21 N 4c 1.17 .
11 Zr 4c 22 N 4c 6.27 .
11 Zr 4c 23 N 4c 5.29 .
11 Zr 4c 24 N 4c 5.08 .
11 Zr 4c 25 N 4c 1.35 .
11 Zr 4c 26 N 4c 6.69 .
11 Zr 4c 27 N 4c 6.70 .
11 Zr 4c 28 N 4c 4.01 .
12 Zr 4c 13 N 4c 1.47 .
12 Zr 4c 14 N 4c 4.23 .
12 Zr 4c 15 N 4c 5.12 .
12 Zr 4c 16 N 4c 2.00 .
12 Zr 4c 17 N 4c 6.18 .
12 Zr 4c 18 N 4c 5.51 .
12 Zr 4c 19 N 4c 7.05 .
12 Zr 4c 20 N 4c 6.38 .
12 Zr 4c 21 N 4c 5.14 .
12 Zr 4c 22 N 4c 3.54 .
12 Zr 4c 23 N 4c 0.99 .
12 Zr 4c 24 N 4c 1.95 .
12 Zr 4c 25 N 4c 5.24 .
12 Zr 4c 26 N 4c 4.17 .
12 Zr 4c 27 N 4c 4.70 .
12 Zr 4c 28 N 4c 6.51 .
13 N 4c 14 N 4c 5.34 .
13 N 4c 15 N 4c 5.02 .
13 N 4c 16 N 4c 3.40 .
13 N 4c 17 N 4c 5.46 .
13 N 4c 18 N 4c 6.09 .
13 N 4c 19 N 4c 7.04 .
13 N 4c 20 N 4c 5.81 .
13 N 4c 21 N 4c 5.58 .
13 N 4c 22 N 4c 2.52 .
13 N 4c 23 N 4c 1.60 .
13 N 4c 24 N 4c 2.71 .
13 N 4c 25 N 4c 5.05 .
13 N 4c 26 N 4c 2.93 .
13 N 4c 27 N 4c 5.31 .
13 N 4c 28 N 4c 7.40 .
14 N 4c 15 N 4c 7.43 .
14 N 4c 16 N 4c 2.51 .
14 N 4c 17 N 4c 5.96 .
14 N 4c 18 N 4c 5.46 .
14 N 4c 19 N 4c 5.03 .
14 N 4c 20 N 4c 5.83 .
14 N 4c 21 N 4c 5.71 .
14 N 4c 22 N 4c 3.63 .
14 N 4c 23 N 4c 5.10 .
14 N 4c 24 N 4c 2.70 .
14 N 4c 25 N 4c 7.04 .
14 N 4c 26 N 4c 2.69 .
14 N 4c 27 N 4c 1.60 .
14 N 4c 28 N 4c 5.02 .
15 N 4c 16 N 4c 5.96 .
15 N 4c 17 N 4c 2.51 .
15 N 4c 18 N 4c 3.63 .
15 N 4c 19 N 4c 5.10 .
15 N 4c 20 N 4c 2.70 .
15 N 4c 21 N 4c 2.69 .
15 N 4c 22 N 4c 5.46 .
15 N 4c 23 N 4c 5.03 .
15 N 4c 24 N 4c 5.83 .
15 N 4c 25 N 4c 1.60 .
15 N 4c 26 N 4c 5.71 .
15 N 4c 27 N 4c 7.04 .
15 N 4c 28 N 4c 5.34 .
16 N 4c 17 N 4c 7.54 .
16 N 4c 18 N 4c 5.03 .
16 N 4c 19 N 4c 5.83 .
16 N 4c 20 N 4c 6.98 .
16 N 4c 21 N 4c 5.05 .
16 N 4c 22 N 4c 5.39 .
16 N 4c 23 N 4c 2.70 .
16 N 4c 24 N 4c 1.73 .
16 N 4c 25 N 4c 5.81 .
16 N 4c 26 N 4c 4.87 .
16 N 4c 27 N 4c 2.71 .
16 N 4c 28 N 4c 5.46 .
17 N 4c 18 N 4c 5.39 .
17 N 4c 19 N 4c 2.70 .
17 N 4c 20 N 4c 1.73 .
17 N 4c 21 N 4c 4.87 .
17 N 4c 22 N 4c 5.03 .
17 N 4c 23 N 4c 5.83 .
17 N 4c 24 N 4c 6.98 .
17 N 4c 25 N 4c 2.71 .
17 N 4c 26 N 4c 5.05 .
17 N 4c 27 N 4c 5.81 .
17 N 4c 28 N 4c 3.40 .
18 N 4c 19 N 4c 2.69 .
18 N 4c 20 N 4c 4.87 .
18 N 4c 21 N 4c 1.82 .
18 N 4c 22 N 4c 7.36 .
18 N 4c 23 N 4c 5.71 .
18 N 4c 24 N 4c 5.05 .
18 N 4c 25 N 4c 2.93 .
18 N 4c 26 N 4c 6.98 .
18 N 4c 27 N 4c 5.58 .
18 N 4c 28 N 4c 2.52 .
19 N 4c 20 N 4c 2.51 .
19 N 4c 21 N 4c 3.63 .
19 N 4c 22 N 4c 5.71 .
19 N 4c 23 N 4c 7.43 .
19 N 4c 24 N 4c 5.96 .
19 N 4c 25 N 4c 5.34 .
19 N 4c 26 N 4c 5.46 .
19 N 4c 27 N 4c 5.02 .
19 N 4c 28 N 4c 1.60 .
20 N 4c 21 N 4c 5.39 .
20 N 4c 22 N 4c 5.05 .
20 N 4c 23 N 4c 5.96 .
20 N 4c 24 N 4c 7.54 .
20 N 4c 25 N 4c 3.40 .
20 N 4c 26 N 4c 5.03 .
20 N 4c 27 N 4c 5.46 .
20 N 4c 28 N 4c 2.71 .
21 N 4c 22 N 4c 6.98 .
21 N 4c 23 N 4c 5.46 .
21 N 4c 24 N 4c 5.03 .
21 N 4c 25 N 4c 2.52 .
21 N 4c 26 N 4c 7.36 .
21 N 4c 27 N 4c 6.09 .
21 N 4c 28 N 4c 2.93 .
22 N 4c 23 N 4c 2.69 .
22 N 4c 24 N 4c 4.87 .
22 N 4c 25 N 4c 5.58 .
22 N 4c 26 N 4c 1.82 .
22 N 4c 27 N 4c 2.93 .
22 N 4c 28 N 4c 6.09 .
23 N 4c 24 N 4c 2.51 .
23 N 4c 25 N 4c 5.02 .
23 N 4c 26 N 4c 3.63 .
23 N 4c 27 N 4c 5.34 .
23 N 4c 28 N 4c 7.04 .
24 N 4c 25 N 4c 5.46 .
24 N 4c 26 N 4c 5.39 .
24 N 4c 27 N 4c 3.40 .
24 N 4c 28 N 4c 5.81 .
25 N 4c 26 N 4c 6.09 .
25 N 4c 27 N 4c 7.40 .
25 N 4c 28 N 4c 5.31 .
26 N 4c 27 N 4c 2.52 .
26 N 4c 28 N 4c 5.58 .
27 N 4c 28 N 4c 5.05 .
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-277
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