Material:

Y(MnS2)2

ID:

MMD-3087

Explore database:

Compounds with the same formula: Y(MnS2)2 (2 entries found)
Compounds with the same elements: Y-Mn-S (4 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

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Y(MnS2)2

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)

12.7330

b (Å)

7.7314

c (Å)

7.2756

α (deg.)

90.000

β (deg.)

124.540

γ (deg.)

90.000

Volume (Å3)

589.993

Density (g/cm3)

3.682

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-1044.5 meV/atom

Formation energy above hull

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Y(MnS2)2

2 entries found

Compounds with the same elements: Y-Mn-S

4 entries found

Binary compounds in Y-Mn system

3 entries found

Binary compounds in Y-S system

No entries found

Binary compounds in Mn-S system

12 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

35.32 μB/cell

Averaged magnetic moment

1.26 μB/atom

Magnetic polarization, Js = μ0Ms

0.70 T (= 557.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Y 4e 0.250000 0.750000 -0.000000 0.05 . .
2 Y 4e 0.750000 0.750000 -0.000000 0.05 . .
3 Y 4e 0.750000 0.250000 -0.000000 0.05 . .
4 Y 4e 0.250000 0.250000 -0.000000 0.05 . .
5 Mn 2d 0.000000 0.500000 0.500000 3.51 . .
6 Mn 2d 0.750000 0.250000 0.500000 4.13 . .
7 Mn 4f 0.000000 0.500000 0.000000 3.56 . .
8 Mn 4f 0.750000 0.750000 0.500000 4.13 . .
9 Mn 4f 0.500000 0.000000 0.500000 3.51 . .
10 Mn 4f 0.250000 0.750000 0.500000 4.13 . .
11 Mn 2b 0.500000 0.000000 -0.000000 3.56 . .
12 Mn 2b 0.250000 0.250000 0.500000 4.13 . .
13 S 8j 0.991042 0.708183 0.746472 -0.00 . .
14 S 8j 0.761761 0.500000 0.273173 0.07 . .
15 S 8j 0.491042 0.791817 0.746472 -0.00 . .
16 S 8j 0.760534 0.000000 0.269471 0.12 . .
17 S 8j 0.008958 0.708183 0.253528 -0.00 . .
18 S 8j 0.738239 0.000000 0.726827 0.07 . .
19 S 8j 0.739466 0.500000 0.730529 0.12 . .
20 S 8j 0.508958 0.791817 0.253528 -0.00 . .
21 S 4i 0.491042 0.208183 0.746472 -0.00 . .
22 S 4i 0.261761 0.000000 0.273173 0.07 . .
23 S 4i 0.991042 0.291817 0.746472 -0.00 . .
24 S 4i 0.260534 0.500000 0.269471 0.12 . .
25 S 4i 0.508958 0.208183 0.253528 -0.00 . .
26 S 4i 0.238239 0.500000 0.726827 0.07 . .
27 S 4i 0.239466 0.000000 0.730529 0.12 . .
28 S 4i 0.008958 0.291817 0.253528 -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 Y 4e 2 Y 4e 6.37 .
1 Y 4e 3 Y 4e 7.45 .
1 Y 4e 4 Y 4e 3.87 .
1 Y 4e 5 Mn 2d 3.74 .
1 Y 4e 6 Mn 2d 6.52 .
1 Y 4e 7 Mn 4f 3.72 .
1 Y 4e 8 Mn 4f 5.24 .
1 Y 4e 9 Mn 4f 3.74 .
1 Y 4e 10 Mn 4f 3.64 .
1 Y 4e 11 Mn 2b 3.72 .
1 Y 4e 12 Mn 2b 5.31 .
1 Y 4e 13 S 8j 2.74 .
1 Y 4e 14 S 8j 5.75 .
1 Y 4e 15 S 8j 4.40 .
1 Y 4e 16 S 8j 5.77 .
1 Y 4e 17 S 8j 4.40 .
1 Y 4e 18 S 8j 5.75 .
1 Y 4e 19 S 8j 5.77 .
1 Y 4e 20 S 8j 2.74 .
1 Y 4e 21 S 4i 5.64 .
1 Y 4e 22 S 4i 2.71 .
1 Y 4e 23 S 4i 4.46 .
1 Y 4e 24 S 4i 2.70 .
1 Y 4e 25 S 4i 4.46 .
1 Y 4e 26 S 4i 2.71 .
1 Y 4e 27 S 4i 2.70 .
1 Y 4e 28 S 4i 5.64 .
2 Y 4e 3 Y 4e 3.87 .
2 Y 4e 4 Y 4e 7.45 .
2 Y 4e 5 Mn 2d 3.74 .
2 Y 4e 6 Mn 2d 5.31 .
2 Y 4e 7 Mn 4f 3.72 .
2 Y 4e 8 Mn 4f 3.64 .
2 Y 4e 9 Mn 4f 3.74 .
2 Y 4e 10 Mn 4f 5.24 .
2 Y 4e 11 Mn 2b 3.72 .
2 Y 4e 12 Mn 2b 6.52 .
2 Y 4e 13 S 8j 4.40 .
2 Y 4e 14 S 8j 2.71 .
2 Y 4e 15 S 8j 2.74 .
2 Y 4e 16 S 8j 2.70 .
2 Y 4e 17 S 8j 2.74 .
2 Y 4e 18 S 8j 2.71 .
2 Y 4e 19 S 8j 2.70 .
2 Y 4e 20 S 8j 4.40 .
2 Y 4e 21 S 4i 4.46 .
2 Y 4e 22 S 4i 5.75 .
2 Y 4e 23 S 4i 5.64 .
2 Y 4e 24 S 4i 5.77 .
2 Y 4e 25 S 4i 5.64 .
2 Y 4e 26 S 4i 5.75 .
2 Y 4e 27 S 4i 5.77 .
2 Y 4e 28 S 4i 4.46 .
3 Y 4e 4 Y 4e 6.37 .
3 Y 4e 5 Mn 2d 3.74 .
3 Y 4e 6 Mn 2d 3.64 .
3 Y 4e 7 Mn 4f 3.72 .
3 Y 4e 8 Mn 4f 5.31 .
3 Y 4e 9 Mn 4f 3.74 .
3 Y 4e 10 Mn 4f 6.52 .
3 Y 4e 11 Mn 2b 3.72 .
3 Y 4e 12 Mn 2b 5.24 .
3 Y 4e 13 S 8j 5.64 .
3 Y 4e 14 S 8j 2.71 .
3 Y 4e 15 S 8j 4.46 .
3 Y 4e 16 S 8j 2.70 .
3 Y 4e 17 S 8j 4.46 .
3 Y 4e 18 S 8j 2.71 .
3 Y 4e 19 S 8j 2.70 .
3 Y 4e 20 S 8j 5.64 .
3 Y 4e 21 S 4i 2.74 .
3 Y 4e 22 S 4i 5.75 .
3 Y 4e 23 S 4i 4.40 .
3 Y 4e 24 S 4i 5.77 .
3 Y 4e 25 S 4i 4.40 .
3 Y 4e 26 S 4i 5.75 .
3 Y 4e 27 S 4i 5.77 .
3 Y 4e 28 S 4i 2.74 .
4 Y 4e 5 Mn 2d 3.74 .
4 Y 4e 6 Mn 2d 5.24 .
4 Y 4e 7 Mn 4f 3.72 .
4 Y 4e 8 Mn 4f 6.52 .
4 Y 4e 9 Mn 4f 3.74 .
4 Y 4e 10 Mn 4f 5.31 .
4 Y 4e 11 Mn 2b 3.72 .
4 Y 4e 12 Mn 2b 3.64 .
4 Y 4e 13 S 8j 4.46 .
4 Y 4e 14 S 8j 5.75 .
4 Y 4e 15 S 8j 5.64 .
4 Y 4e 16 S 8j 5.77 .
4 Y 4e 17 S 8j 5.64 .
4 Y 4e 18 S 8j 5.75 .
4 Y 4e 19 S 8j 5.77 .
4 Y 4e 20 S 8j 4.46 .
4 Y 4e 21 S 4i 4.40 .
4 Y 4e 22 S 4i 2.71 .
4 Y 4e 23 S 4i 2.74 .
4 Y 4e 24 S 4i 2.70 .
4 Y 4e 25 S 4i 2.74 .
4 Y 4e 26 S 4i 2.71 .
4 Y 4e 27 S 4i 2.70 .
4 Y 4e 28 S 4i 4.40 .
5 Mn 2d 6 Mn 2d 3.72 .
5 Mn 2d 7 Mn 4f 3.64 .
5 Mn 2d 8 Mn 4f 3.72 .
5 Mn 2d 9 Mn 4f 7.45 .
5 Mn 2d 10 Mn 4f 3.72 .
5 Mn 2d 11 Mn 2b 6.52 .
5 Mn 2d 12 Mn 2b 3.72 .
5 Mn 2d 13 S 8j 2.46 .
5 Mn 2d 14 S 8j 2.50 .
5 Mn 2d 15 S 8j 5.89 .
5 Mn 2d 16 S 8j 4.61 .
5 Mn 2d 17 S 8j 2.46 .
5 Mn 2d 18 S 8j 5.92 .
5 Mn 2d 19 S 8j 4.49 .
5 Mn 2d 20 S 8j 5.89 .
5 Mn 2d 21 S 4i 5.89 .
5 Mn 2d 22 S 4i 5.92 .
5 Mn 2d 23 S 4i 2.46 .
5 Mn 2d 24 S 4i 4.49 .
5 Mn 2d 25 S 4i 5.89 .
5 Mn 2d 26 S 4i 2.50 .
5 Mn 2d 27 S 4i 4.61 .
5 Mn 2d 28 S 4i 2.46 .
6 Mn 2d 7 Mn 4f 3.74 .
6 Mn 2d 8 Mn 4f 3.87 .
6 Mn 2d 9 Mn 4f 3.72 .
6 Mn 2d 10 Mn 4f 7.45 .
6 Mn 2d 11 Mn 2b 3.74 .
6 Mn 2d 12 Mn 2b 6.37 .
6 Mn 2d 13 S 8j 4.35 .
6 Mn 2d 14 S 8j 2.60 .
6 Mn 2d 15 S 8j 5.74 .
6 Mn 2d 16 S 8j 2.61 .
6 Mn 2d 17 S 8j 5.74 .
6 Mn 2d 18 S 8j 2.60 .
6 Mn 2d 19 S 8j 2.61 .
6 Mn 2d 20 S 8j 4.35 .
6 Mn 2d 21 S 4i 4.53 .
6 Mn 2d 22 S 4i 5.79 .
6 Mn 2d 23 S 4i 2.55 .
6 Mn 2d 24 S 4i 5.79 .
6 Mn 2d 25 S 4i 2.55 .
6 Mn 2d 26 S 4i 5.79 .
6 Mn 2d 27 S 4i 5.79 .
6 Mn 2d 28 S 4i 4.53 .
7 Mn 4f 8 Mn 4f 3.74 .
7 Mn 4f 9 Mn 4f 6.52 .
7 Mn 4f 10 Mn 4f 3.74 .
7 Mn 4f 11 Mn 2b 7.45 .
7 Mn 4f 12 Mn 2b 3.74 .
7 Mn 4f 13 S 8j 2.40 .
7 Mn 4f 14 S 8j 4.36 .
7 Mn 4f 15 S 8j 5.93 .
7 Mn 4f 16 S 8j 5.84 .
7 Mn 4f 17 S 8j 2.40 .
7 Mn 4f 18 S 8j 4.74 .
7 Mn 4f 19 S 8j 2.73 .
7 Mn 4f 20 S 8j 5.93 .
7 Mn 4f 21 S 4i 5.93 .
7 Mn 4f 22 S 4i 4.74 .
7 Mn 4f 23 S 4i 2.40 .
7 Mn 4f 24 S 4i 2.73 .
7 Mn 4f 25 S 4i 5.93 .
7 Mn 4f 26 S 4i 4.36 .
7 Mn 4f 27 S 4i 5.84 .
7 Mn 4f 28 S 4i 2.40 .
8 Mn 4f 9 Mn 4f 3.72 .
8 Mn 4f 10 Mn 4f 6.37 .
8 Mn 4f 11 Mn 2b 3.74 .
8 Mn 4f 12 Mn 2b 7.45 .
8 Mn 4f 13 S 8j 2.55 .
8 Mn 4f 14 S 8j 2.60 .
8 Mn 4f 15 S 8j 4.53 .
8 Mn 4f 16 S 8j 2.61 .
8 Mn 4f 17 S 8j 4.53 .
8 Mn 4f 18 S 8j 2.60 .
8 Mn 4f 19 S 8j 2.61 .
8 Mn 4f 20 S 8j 2.55 .
8 Mn 4f 21 S 4i 5.74 .
8 Mn 4f 22 S 4i 5.79 .
8 Mn 4f 23 S 4i 4.35 .
8 Mn 4f 24 S 4i 5.79 .
8 Mn 4f 25 S 4i 4.35 .
8 Mn 4f 26 S 4i 5.79 .
8 Mn 4f 27 S 4i 5.79 .
8 Mn 4f 28 S 4i 5.74 .
9 Mn 4f 10 Mn 4f 3.72 .
9 Mn 4f 11 Mn 2b 3.64 .
9 Mn 4f 12 Mn 2b 3.72 .
9 Mn 4f 13 S 8j 5.89 .
9 Mn 4f 14 S 8j 5.92 .
9 Mn 4f 15 S 8j 2.46 .
9 Mn 4f 16 S 8j 4.49 .
9 Mn 4f 17 S 8j 5.89 .
9 Mn 4f 18 S 8j 2.50 .
9 Mn 4f 19 S 8j 4.61 .
9 Mn 4f 20 S 8j 2.46 .
9 Mn 4f 21 S 4i 2.46 .
9 Mn 4f 22 S 4i 2.50 .
9 Mn 4f 23 S 4i 5.89 .
9 Mn 4f 24 S 4i 4.61 .
9 Mn 4f 25 S 4i 2.46 .
9 Mn 4f 26 S 4i 5.92 .
9 Mn 4f 27 S 4i 4.49 .
9 Mn 4f 28 S 4i 5.89 .
10 Mn 4f 11 Mn 2b 3.74 .
10 Mn 4f 12 Mn 2b 3.87 .
10 Mn 4f 13 S 8j 4.53 .
10 Mn 4f 14 S 8j 5.79 .
10 Mn 4f 15 S 8j 2.55 .
10 Mn 4f 16 S 8j 5.79 .
10 Mn 4f 17 S 8j 2.55 .
10 Mn 4f 18 S 8j 5.79 .
10 Mn 4f 19 S 8j 5.79 .
10 Mn 4f 20 S 8j 4.53 .
10 Mn 4f 21 S 4i 4.35 .
10 Mn 4f 22 S 4i 2.60 .
10 Mn 4f 23 S 4i 5.74 .
10 Mn 4f 24 S 4i 2.61 .
10 Mn 4f 25 S 4i 5.74 .
10 Mn 4f 26 S 4i 2.60 .
10 Mn 4f 27 S 4i 2.61 .
10 Mn 4f 28 S 4i 4.35 .
11 Mn 2b 12 Mn 2b 3.74 .
11 Mn 2b 13 S 8j 5.93 .
11 Mn 2b 14 S 8j 4.74 .
11 Mn 2b 15 S 8j 2.40 .
11 Mn 2b 16 S 8j 2.73 .
11 Mn 2b 17 S 8j 5.93 .
11 Mn 2b 18 S 8j 4.36 .
11 Mn 2b 19 S 8j 5.84 .
11 Mn 2b 20 S 8j 2.40 .
11 Mn 2b 21 S 4i 2.40 .
11 Mn 2b 22 S 4i 4.36 .
11 Mn 2b 23 S 4i 5.93 .
11 Mn 2b 24 S 4i 5.84 .
11 Mn 2b 25 S 4i 2.40 .
11 Mn 2b 26 S 4i 4.74 .
11 Mn 2b 27 S 4i 2.73 .
11 Mn 2b 28 S 4i 5.93 .
12 Mn 2b 13 S 8j 5.74 .
12 Mn 2b 14 S 8j 5.79 .
12 Mn 2b 15 S 8j 4.35 .
12 Mn 2b 16 S 8j 5.79 .
12 Mn 2b 17 S 8j 4.35 .
12 Mn 2b 18 S 8j 5.79 .
12 Mn 2b 19 S 8j 5.79 .
12 Mn 2b 20 S 8j 5.74 .
12 Mn 2b 21 S 4i 2.55 .
12 Mn 2b 22 S 4i 2.60 .
12 Mn 2b 23 S 4i 4.53 .
12 Mn 2b 24 S 4i 2.61 .
12 Mn 2b 25 S 4i 4.53 .
12 Mn 2b 26 S 4i 2.60 .
12 Mn 2b 27 S 4i 2.61 .
12 Mn 2b 28 S 4i 2.55 .
13 S 8j 14 S 8j 3.40 .
13 S 8j 15 S 8j 6.40 .
13 S 8j 16 S 8j 3.77 .
13 S 8j 17 S 8j 3.56 .
13 S 8j 18 S 8j 3.87 .
13 S 8j 19 S 8j 3.53 .
13 S 8j 20 S 8j 5.10 .
13 S 8j 21 S 4i 7.45 .
13 S 8j 22 S 4i 4.08 .
13 S 8j 23 S 4i 3.22 .
13 S 8j 24 S 4i 3.75 .
13 S 8j 25 S 4i 6.37 .
13 S 8j 26 S 4i 3.61 .
13 S 8j 27 S 4i 3.94 .
13 S 8j 28 S 4i 4.80 .
14 S 8j 15 S 8j 4.08 .
14 S 8j 16 S 8j 3.87 .
14 S 8j 17 S 8j 3.61 .
14 S 8j 18 S 8j 5.20 .
14 S 8j 19 S 8j 3.50 .
14 S 8j 20 S 8j 3.87 .
14 S 8j 21 S 4i 4.08 .
14 S 8j 22 S 4i 7.45 .
14 S 8j 23 S 4i 3.40 .
14 S 8j 24 S 4i 6.37 .
14 S 8j 25 S 4i 3.87 .
14 S 8j 26 S 4i 5.00 .
14 S 8j 27 S 4i 6.33 .
14 S 8j 28 S 4i 3.61 .
15 S 8j 16 S 8j 3.75 .
15 S 8j 17 S 8j 5.10 .
15 S 8j 18 S 8j 3.61 .
15 S 8j 19 S 8j 3.94 .
15 S 8j 20 S 8j 3.56 .
15 S 8j 21 S 4i 3.22 .
15 S 8j 22 S 4i 3.40 .
15 S 8j 23 S 4i 7.45 .
15 S 8j 24 S 4i 3.77 .
15 S 8j 25 S 4i 4.80 .
15 S 8j 26 S 4i 3.87 .
15 S 8j 27 S 4i 3.53 .
15 S 8j 28 S 4i 6.37 .
16 S 8j 17 S 8j 3.94 .
16 S 8j 18 S 8j 3.50 .
16 S 8j 19 S 8j 5.22 .
16 S 8j 20 S 8j 3.53 .
16 S 8j 21 S 4i 3.75 .
16 S 8j 22 S 4i 6.37 .
16 S 8j 23 S 4i 3.77 .
16 S 8j 24 S 4i 7.45 .
16 S 8j 25 S 4i 3.53 .
16 S 8j 26 S 4i 6.33 .
16 S 8j 27 S 4i 5.02 .
16 S 8j 28 S 4i 3.94 .
17 S 8j 18 S 8j 4.08 .
17 S 8j 19 S 8j 3.75 .
17 S 8j 20 S 8j 6.40 .
17 S 8j 21 S 4i 6.37 .
17 S 8j 22 S 4i 3.87 .
17 S 8j 23 S 4i 4.80 .
17 S 8j 24 S 4i 3.53 .
17 S 8j 25 S 4i 7.45 .
17 S 8j 26 S 4i 3.40 .
17 S 8j 27 S 4i 3.77 .
17 S 8j 28 S 4i 3.22 .
18 S 8j 19 S 8j 3.87 .
18 S 8j 20 S 8j 3.40 .
18 S 8j 21 S 4i 3.61 .
18 S 8j 22 S 4i 5.00 .
18 S 8j 23 S 4i 3.87 .
18 S 8j 24 S 4i 6.33 .
18 S 8j 25 S 4i 3.40 .
18 S 8j 26 S 4i 7.45 .
18 S 8j 27 S 4i 6.37 .
18 S 8j 28 S 4i 4.08 .
19 S 8j 20 S 8j 3.77 .
19 S 8j 21 S 4i 3.94 .
19 S 8j 22 S 4i 6.33 .
19 S 8j 23 S 4i 3.53 .
19 S 8j 24 S 4i 5.02 .
19 S 8j 25 S 4i 3.77 .
19 S 8j 26 S 4i 6.37 .
19 S 8j 27 S 4i 7.45 .
19 S 8j 28 S 4i 3.75 .
20 S 8j 21 S 4i 4.80 .
20 S 8j 22 S 4i 3.61 .
20 S 8j 23 S 4i 6.37 .
20 S 8j 24 S 4i 3.94 .
20 S 8j 25 S 4i 3.22 .
20 S 8j 26 S 4i 4.08 .
20 S 8j 27 S 4i 3.75 .
20 S 8j 28 S 4i 7.45 .
21 S 4i 22 S 4i 3.40 .
21 S 4i 23 S 4i 6.40 .
21 S 4i 24 S 4i 3.77 .
21 S 4i 25 S 4i 3.56 .
21 S 4i 26 S 4i 3.87 .
21 S 4i 27 S 4i 3.53 .
21 S 4i 28 S 4i 5.10 .
22 S 4i 23 S 4i 4.08 .
22 S 4i 24 S 4i 3.87 .
22 S 4i 25 S 4i 3.61 .
22 S 4i 26 S 4i 5.20 .
22 S 4i 27 S 4i 3.50 .
22 S 4i 28 S 4i 3.87 .
23 S 4i 24 S 4i 3.75 .
23 S 4i 25 S 4i 5.10 .
23 S 4i 26 S 4i 3.61 .
23 S 4i 27 S 4i 3.94 .
23 S 4i 28 S 4i 3.56 .
24 S 4i 25 S 4i 3.94 .
24 S 4i 26 S 4i 3.50 .
24 S 4i 27 S 4i 5.22 .
24 S 4i 28 S 4i 3.53 .
25 S 4i 26 S 4i 4.08 .
25 S 4i 27 S 4i 3.75 .
25 S 4i 28 S 4i 6.40 .
26 S 4i 27 S 4i 3.87 .
26 S 4i 28 S 4i 3.40 .
27 S 4i 28 S 4i 3.77 .
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:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

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: mvc-16792
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