Material:

Mn2CrAs3

ID:

MMD-2923

Explore database:

Compounds with the same formula: Mn2CrAs3 (1 entry found)
Compounds with the same elements: Mn-Cr-As (2 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

6

Hermann-Mauguin

Pm

Hall

P -2y

Point group

m

Structure data:

Normalized formula

Mn2CrAs3

The number of formula units per unit cell

4

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

24

Structure search

MP

Lattice parameters:

a (Å)

5.5729

b (Å)

3.4345

c (Å)

18.2703

α (deg.)

90.000

β (deg.)

90.118

γ (deg.)

90.000

Volume (Å3)

349.695

Density (g/cm3)

7.344

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-219.9 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: Mn2CrAs3

1 entry found

Compounds with the same elements: Mn-Cr-As

2 entries found

Binary compounds in Mn-Cr system

1 entry found

Binary compounds in Mn-As system

10 entries found

Binary compounds in Cr-As system

9 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

21.92 μB/cell

Averaged magnetic moment

0.91 μB/atom

Magnetic polarization, Js = μ0Ms

0.73 T (= 580.9 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 Mn 1b 0.002660 0.500000 0.603382 1.98 . .
2 Mn 1b 0.002334 0.500000 0.935607 1.90 . .
3 Mn 1a 0.496377 0.000000 0.101264 1.97 . .
4 Mn 1a 0.497722 0.000000 0.435626 2.08 . .
5 Mn 1a 0.497615 0.000000 0.769275 1.95 . .
6 Mn 1a 0.996219 0.000000 0.063031 2.14 . .
7 Mn 1a 0.996889 0.000000 0.399629 1.79 . .
8 Mn 1a 0.996891 0.000000 0.731026 1.90 . .
9 Cr 1b 0.503788 0.500000 0.231488 1.65 . .
10 Cr 1b 0.503243 0.500000 0.565225 1.59 . .
11 Cr 1b 0.503615 0.500000 0.897566 1.59 . .
12 Cr 1b 0.004408 0.500000 0.268376 1.71 . .
13 As 1b 0.697985 0.500000 0.026156 -0.10 . .
14 As 1b 0.700793 0.500000 0.360784 -0.10 . .
15 As 1b 0.698285 0.500000 0.693976 -0.10 . .
16 As 1b 0.200051 0.500000 0.139376 -0.10 . .
17 As 1b 0.198484 0.500000 0.473460 -0.10 . .
18 As 1b 0.199296 0.500000 0.806040 -0.10 . .
19 As 1a 0.299434 0.000000 0.307374 -0.10 . .
20 As 1a 0.299234 0.000000 0.640221 -0.10 . .
21 As 1a 0.299701 0.000000 0.972145 -0.10 . .
22 As 1a 0.798280 0.000000 0.192763 -0.10 . .
23 As 1a 0.803751 0.000000 0.526780 -0.10 . .
24 As 1a 0.802945 0.000000 0.859431 -0.10 . .
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 Mn 1b 2 Mn 1b 6.07 .
1 Mn 1b 3 Mn 1a 9.65 .
1 Mn 1b 4 Mn 1a 4.47 .
1 Mn 1b 5 Mn 1a 4.44 .
1 Mn 1b 6 Mn 1a 8.57 .
1 Mn 1b 7 Mn 1a 4.10 .
1 Mn 1b 8 Mn 1a 2.90 .
1 Mn 1b 9 Cr 1b 7.34 .
1 Mn 1b 10 Cr 1b 2.87 .
1 Mn 1b 11 Cr 1b 6.05 .
1 Mn 1b 12 Cr 1b 6.12 .
1 Mn 1b 13 As 1b 7.91 .
1 Mn 1b 14 As 1b 4.74 .
1 Mn 1b 15 As 1b 2.37 .
1 Mn 1b 16 As 1b 8.55 .
1 Mn 1b 17 As 1b 2.61 .
1 Mn 1b 18 As 1b 3.86 .
1 Mn 1b 19 As 1a 5.91 .
1 Mn 1b 20 As 1a 2.48 .
1 Mn 1b 21 As 1a 7.14 .
1 Mn 1b 22 As 1a 7.78 .
1 Mn 1b 23 As 1a 2.48 .
1 Mn 1b 24 As 1a 5.11 .
2 Mn 1b 3 Mn 1a 4.43 .
2 Mn 1b 4 Mn 1a 9.69 .
2 Mn 1b 5 Mn 1a 4.45 .
2 Mn 1b 6 Mn 1a 2.89 .
2 Mn 1b 7 Mn 1a 8.65 .
2 Mn 1b 8 Mn 1a 4.11 .
2 Mn 1b 9 Cr 1b 6.08 .
2 Mn 1b 10 Cr 1b 7.31 .
2 Mn 1b 11 Cr 1b 2.86 .
2 Mn 1b 12 Cr 1b 6.08 .
2 Mn 1b 13 As 1b 2.37 .
2 Mn 1b 14 As 1b 7.95 .
2 Mn 1b 15 As 1b 4.73 .
2 Mn 1b 16 As 1b 3.88 .
2 Mn 1b 17 As 1b 8.52 .
2 Mn 1b 18 As 1b 2.61 .
2 Mn 1b 19 As 1a 7.20 .
2 Mn 1b 20 As 1a 5.90 .
2 Mn 1b 21 As 1a 2.48 .
2 Mn 1b 22 As 1a 5.13 .
2 Mn 1b 23 As 1a 7.74 .
2 Mn 1b 24 As 1a 2.47 .
3 Mn 1a 4 Mn 1a 6.11 .
3 Mn 1a 5 Mn 1a 6.07 .
3 Mn 1a 6 Mn 1a 2.87 .
3 Mn 1a 7 Mn 1a 6.12 .
3 Mn 1a 8 Mn 1a 7.31 .
3 Mn 1a 9 Cr 1b 2.93 .
3 Mn 1a 10 Cr 1b 8.65 .
3 Mn 1a 11 Cr 1b 4.10 .
3 Mn 1a 12 Cr 1b 4.45 .
3 Mn 1a 13 As 1b 2.47 .
3 Mn 1a 14 As 1b 5.17 .
3 Mn 1a 15 As 1b 7.72 .
3 Mn 1a 16 As 1b 2.48 .
3 Mn 1a 17 As 1b 7.21 .
3 Mn 1a 18 As 1b 5.89 .
3 Mn 1a 19 As 1a 3.92 .
3 Mn 1a 20 As 1a 8.49 .
3 Mn 1a 21 As 1a 2.60 .
3 Mn 1a 22 As 1a 2.37 .
3 Mn 1a 23 As 1a 7.96 .
3 Mn 1a 24 As 1a 4.74 .
4 Mn 1a 5 Mn 1a 6.10 .
4 Mn 1a 6 Mn 1a 7.35 .
4 Mn 1a 7 Mn 1a 2.86 .
4 Mn 1a 8 Mn 1a 6.07 .
4 Mn 1a 9 Cr 1b 4.11 .
4 Mn 1a 10 Cr 1b 2.93 .
4 Mn 1a 11 Cr 1b 8.61 .
4 Mn 1a 12 Cr 1b 4.45 .
4 Mn 1a 13 As 1b 7.76 .
4 Mn 1a 14 As 1b 2.47 .
4 Mn 1a 15 As 1b 5.14 .
4 Mn 1a 16 As 1b 5.91 .
4 Mn 1a 17 As 1b 2.49 .
4 Mn 1a 18 As 1b 7.18 .
4 Mn 1a 19 As 1a 2.59 .
4 Mn 1a 20 As 1a 3.90 .
4 Mn 1a 21 As 1a 8.54 .
4 Mn 1a 22 As 1a 4.75 .
4 Mn 1a 23 As 1a 2.38 .
4 Mn 1a 24 As 1a 7.92 .
5 Mn 1a 6 Mn 1a 6.04 .
5 Mn 1a 7 Mn 1a 7.30 .
5 Mn 1a 8 Mn 1a 2.87 .
5 Mn 1a 9 Cr 1b 8.62 .
5 Mn 1a 10 Cr 1b 4.10 .
5 Mn 1a 11 Cr 1b 2.91 .
5 Mn 1a 12 Cr 1b 9.68 .
5 Mn 1a 13 As 1b 5.12 .
5 Mn 1a 14 As 1b 7.74 .
5 Mn 1a 15 As 1b 2.47 .
5 Mn 1a 16 As 1b 7.17 .
5 Mn 1a 17 As 1b 5.91 .
5 Mn 1a 18 As 1b 2.48 .
5 Mn 1a 19 As 1a 8.51 .
5 Mn 1a 20 As 1a 2.60 .
5 Mn 1a 21 As 1a 3.87 .
5 Mn 1a 22 As 1a 7.91 .
5 Mn 1a 23 As 1a 4.75 .
5 Mn 1a 24 As 1a 2.37 .
6 Mn 1a 7 Mn 1a 6.15 .
6 Mn 1a 8 Mn 1a 6.07 .
6 Mn 1a 9 Cr 1b 4.47 .
6 Mn 1a 10 Cr 1b 9.65 .
6 Mn 1a 11 Cr 1b 4.43 .
6 Mn 1a 12 Cr 1b 4.13 .
6 Mn 1a 13 As 1b 2.48 .
6 Mn 1a 14 As 1b 5.94 .
6 Mn 1a 15 As 1b 7.15 .
6 Mn 1a 16 As 1b 2.49 .
6 Mn 1a 17 As 1b 7.77 .
6 Mn 1a 18 As 1b 5.13 .
6 Mn 1a 19 As 1a 4.77 .
6 Mn 1a 20 As 1a 7.91 .
6 Mn 1a 21 As 1a 2.37 .
6 Mn 1a 22 As 1a 2.62 .
6 Mn 1a 23 As 1a 8.54 .
6 Mn 1a 24 As 1a 3.87 .
7 Mn 1a 8 Mn 1a 6.05 .
7 Mn 1a 9 Cr 1b 4.46 .
7 Mn 1a 10 Cr 1b 4.44 .
7 Mn 1a 11 Cr 1b 9.66 .
7 Mn 1a 12 Cr 1b 2.95 .
7 Mn 1a 13 As 1b 7.23 .
7 Mn 1a 14 As 1b 2.48 .
7 Mn 1a 15 As 1b 5.89 .
7 Mn 1a 16 As 1b 5.18 .
7 Mn 1a 17 As 1b 2.45 .
7 Mn 1a 18 As 1b 7.70 .
7 Mn 1a 19 As 1a 2.39 .
7 Mn 1a 20 As 1a 4.70 .
7 Mn 1a 21 As 1a 7.99 .
7 Mn 1a 22 As 1a 3.94 .
7 Mn 1a 23 As 1a 2.56 .
7 Mn 1a 24 As 1a 8.47 .
8 Mn 1a 9 Cr 1b 9.68 .
8 Mn 1a 10 Cr 1b 4.43 .
8 Mn 1a 11 Cr 1b 4.45 .
8 Mn 1a 12 Cr 1b 8.63 .
8 Mn 1a 13 As 1b 5.90 .
8 Mn 1a 14 As 1b 7.17 .
8 Mn 1a 15 As 1b 2.48 .
8 Mn 1a 16 As 1b 7.74 .
8 Mn 1a 17 As 1b 5.14 .
8 Mn 1a 18 As 1b 2.47 .
8 Mn 1a 19 As 1a 7.93 .
8 Mn 1a 20 As 1a 2.37 .
8 Mn 1a 21 As 1a 4.71 .
8 Mn 1a 22 As 1a 8.51 .
8 Mn 1a 23 As 1a 3.88 .
8 Mn 1a 24 As 1a 2.59 .
9 Cr 1b 10 Cr 1b 6.10 .
9 Cr 1b 11 Cr 1b 6.10 .
9 Cr 1b 12 Cr 1b 2.86 .
9 Cr 1b 13 As 1b 3.91 .
9 Cr 1b 14 As 1b 2.60 .
9 Cr 1b 15 As 1b 8.52 .
9 Cr 1b 16 As 1b 2.38 .
9 Cr 1b 17 As 1b 4.74 .
9 Cr 1b 18 As 1b 7.95 .
9 Cr 1b 19 As 1a 2.48 .
9 Cr 1b 20 As 1a 7.75 .
9 Cr 1b 21 As 1a 5.16 .
9 Cr 1b 22 As 1a 2.48 .
9 Cr 1b 23 As 1a 5.90 .
9 Cr 1b 24 As 1a 7.21 .
10 Cr 1b 11 Cr 1b 6.07 .
10 Cr 1b 12 Cr 1b 6.09 .
10 Cr 1b 13 As 1b 8.49 .
10 Cr 1b 14 As 1b 3.90 .
10 Cr 1b 15 As 1b 2.59 .
10 Cr 1b 16 As 1b 7.96 .
10 Cr 1b 17 As 1b 2.38 .
10 Cr 1b 18 As 1b 4.72 .
10 Cr 1b 19 As 1a 5.14 .
10 Cr 1b 20 As 1a 2.47 .
10 Cr 1b 21 As 1a 7.72 .
10 Cr 1b 22 As 1a 7.21 .
10 Cr 1b 23 As 1a 2.50 .
10 Cr 1b 24 As 1a 5.88 .
11 Cr 1b 12 Cr 1b 7.32 .
11 Cr 1b 13 As 1b 2.59 .
11 Cr 1b 14 As 1b 8.53 .
11 Cr 1b 15 As 1b 3.88 .
11 Cr 1b 16 As 1b 4.73 .
11 Cr 1b 17 As 1b 7.93 .
11 Cr 1b 18 As 1b 2.38 .
11 Cr 1b 19 As 1a 7.77 .
11 Cr 1b 20 As 1a 5.13 .
11 Cr 1b 21 As 1a 2.47 .
11 Cr 1b 22 As 1a 5.89 .
11 Cr 1b 23 As 1a 7.19 .
11 Cr 1b 24 As 1a 2.49 .
12 Cr 1b 13 As 1b 4.74 .
12 Cr 1b 14 As 1b 2.39 .
12 Cr 1b 15 As 1b 7.96 .
12 Cr 1b 16 As 1b 2.60 .
12 Cr 1b 17 As 1b 3.90 .
12 Cr 1b 18 As 1b 8.52 .
12 Cr 1b 19 As 1a 2.48 .
12 Cr 1b 20 As 1a 7.19 .
12 Cr 1b 21 As 1a 5.91 .
12 Cr 1b 22 As 1a 2.48 .
12 Cr 1b 23 As 1a 5.15 .
12 Cr 1b 24 As 1a 7.75 .
13 As 1b 14 As 1b 6.11 .
13 As 1b 15 As 1b 6.07 .
13 As 1b 16 As 1b 3.46 .
13 As 1b 17 As 1b 8.63 .
13 As 1b 18 As 1b 4.88 .
13 As 1b 19 As 1a 5.86 .
13 As 1b 20 As 1a 7.59 .
13 As 1b 21 As 1a 2.97 .
13 As 1b 22 As 1a 3.54 .
13 As 1b 23 As 1a 9.30 .
13 As 1b 24 As 1a 3.55 .
14 As 1b 15 As 1b 6.09 .
14 As 1b 16 As 1b 4.91 .
14 As 1b 17 As 1b 3.45 .
14 As 1b 18 As 1b 8.59 .
14 As 1b 19 As 1a 2.98 .
14 As 1b 20 As 1a 5.84 .
14 As 1b 21 As 1a 7.64 .
14 As 1b 22 As 1a 3.56 .
14 As 1b 23 As 1a 3.53 .
14 As 1b 24 As 1a 9.29 .
15 As 1b 16 As 1b 8.60 .
15 As 1b 17 As 1b 4.89 .
15 As 1b 18 As 1b 3.46 .
15 As 1b 19 As 1a 7.60 .
15 As 1b 20 As 1a 2.97 .
15 As 1b 21 As 1a 5.81 .
15 As 1b 22 As 1a 9.29 .
15 As 1b 23 As 1a 3.55 .
15 As 1b 24 As 1a 3.52 .
16 As 1b 17 As 1b 6.10 .
16 As 1b 18 As 1b 6.09 .
16 As 1b 19 As 1a 3.56 .
16 As 1b 20 As 1a 9.30 .
16 As 1b 21 As 1a 3.55 .
16 As 1b 22 As 1a 2.99 .
16 As 1b 23 As 1a 7.62 .
16 As 1b 24 As 1a 5.83 .
17 As 1b 18 As 1b 6.08 .
17 As 1b 19 As 1a 3.53 .
17 As 1b 20 As 1a 3.54 .
17 As 1b 21 As 1a 9.29 .
17 As 1b 22 As 1a 5.85 .
17 As 1b 23 As 1a 2.96 .
17 As 1b 24 As 1a 7.59 .
18 As 1b 19 As 1a 9.29 .
18 As 1b 20 As 1a 3.53 .
18 As 1b 21 As 1a 3.53 .
18 As 1b 22 As 1a 7.61 .
18 As 1b 23 As 1a 5.81 .
18 As 1b 24 As 1a 2.96 .
19 As 1a 20 As 1a 6.08 .
19 As 1a 21 As 1a 6.12 .
19 As 1a 22 As 1a 3.48 .
19 As 1a 23 As 1a 4.87 .
19 As 1a 24 As 1a 8.63 .
20 As 1a 21 As 1a 6.06 .
20 As 1a 22 As 1a 8.63 .
20 As 1a 23 As 1a 3.45 .
20 As 1a 24 As 1a 4.87 .
21 As 1a 22 As 1a 4.89 .
21 As 1a 23 As 1a 8.59 .
21 As 1a 24 As 1a 3.45 .
22 As 1a 23 As 1a 6.10 .
22 As 1a 24 As 1a 6.09 .
23 As 1a 24 As 1a 6.08 .
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-1222085
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