Material:

Cr(FeAs3)2

ID:

MMD-2253

Explore database:

Compounds with the same formula: Cr(FeAs3)2 (1 entry found)
Compounds with the same elements: Cr-Fe-As (5 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

10

Hermann-Mauguin

P2/m

Hall

-P 2y

Point group

2/m

Structure data:

Normalized formula

Cr(FeAs3)2

The number of formula units per unit cell

2

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

10

Structure search

MP

Lattice parameters:

a (Å)

5.3938

b (Å)

2.9000

c (Å)

18.3094

α (deg.)

90.000

β (deg.)

90.047

γ (deg.)

90.000

Volume (Å3)

286.395

Density (g/cm3)

7.111

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-191.8 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: Cr(FeAs3)2

1 entry found

Compounds with the same elements: Cr-Fe-As

5 entries found

Binary compounds in Cr-Fe system

8 entries found

Binary compounds in Cr-As system

9 entries found

Binary compounds in Fe-As system

4 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

4.00 μB/cell

Averaged magnetic moment

0.22 μB/atom

Magnetic polarization, Js = μ0Ms

0.16 T (= 127.3 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 Cr 2n 0.499917 0.500000 0.333045 1.87 . .
2 Cr 2n 0.500083 0.500000 0.666955 1.87 . .
3 Fe 1e 0.500000 0.500000 0.000000 0.04 . .
4 Fe 2m 0.001620 0.000000 0.163947 -0.04 . .
5 Fe 2m 0.000000 0.000000 0.500000 -0.12 . .
6 Fe 1c 0.998380 0.000000 0.836053 -0.04 . .
7 As 2n 0.316116 0.500000 0.208465 -0.01 . .
8 As 2n 0.316538 0.500000 0.543042 -0.00 . .
9 As 2n 0.320639 0.500000 0.880704 0.01 . .
10 As 2n 0.683462 0.500000 0.456958 -0.00 . .
11 As 2n 0.683884 0.500000 0.791535 -0.01 . .
12 As 2n 0.679361 0.500000 0.119296 0.01 . .
13 As 2m 0.832102 0.000000 0.284184 -0.02 . .
14 As 2m 0.832518 0.000000 0.618664 -0.02 . .
15 As 2m 0.819786 0.000000 0.954516 0.00 . .
16 As 2m 0.167482 0.000000 0.381336 -0.02 . .
17 As 2m 0.167898 0.000000 0.715816 -0.02 . .
18 As 2m 0.180214 0.000000 0.045484 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 Cr 2n 2 Cr 2n 6.11 .
1 Cr 2n 3 Fe 1e 6.10 .
1 Cr 2n 4 Fe 2m 4.35 .
1 Cr 2n 5 Fe 2m 4.33 .
1 Cr 2n 6 Fe 1c 9.60 .
1 Cr 2n 7 As 2n 2.49 .
1 Cr 2n 8 As 2n 3.97 .
1 Cr 2n 9 As 2n 8.34 .
1 Cr 2n 10 As 2n 2.47 .
1 Cr 2n 11 As 2n 8.45 .
1 Cr 2n 12 As 2n 4.03 .
1 Cr 2n 13 As 2m 2.47 .
1 Cr 2n 14 As 2m 5.71 .
1 Cr 2n 15 As 2m 7.29 .
1 Cr 2n 16 As 2m 2.47 .
1 Cr 2n 17 As 2m 7.38 .
1 Cr 2n 18 As 2m 5.73 .
2 Cr 2n 3 Fe 1e 6.10 .
2 Cr 2n 4 Fe 2m 9.60 .
2 Cr 2n 5 Fe 2m 4.33 .
2 Cr 2n 6 Fe 1c 4.35 .
2 Cr 2n 7 As 2n 8.45 .
2 Cr 2n 8 As 2n 2.47 .
2 Cr 2n 9 As 2n 4.03 .
2 Cr 2n 10 As 2n 3.97 .
2 Cr 2n 11 As 2n 2.49 .
2 Cr 2n 12 As 2n 8.34 .
2 Cr 2n 13 As 2m 7.38 .
2 Cr 2n 14 As 2m 2.47 .
2 Cr 2n 15 As 2m 5.73 .
2 Cr 2n 16 As 2m 5.71 .
2 Cr 2n 17 As 2m 2.47 .
2 Cr 2n 18 As 2m 7.29 .
3 Fe 1e 4 Fe 2m 4.28 .
3 Fe 1e 5 Fe 2m 9.65 .
3 Fe 1e 6 Fe 1c 4.28 .
3 Fe 1e 7 As 2n 3.94 .
3 Fe 1e 8 As 2n 8.42 .
3 Fe 1e 9 As 2n 2.39 .
3 Fe 1e 10 As 2n 8.42 .
3 Fe 1e 11 As 2n 3.94 .
3 Fe 1e 12 As 2n 2.39 .
3 Fe 1e 13 As 2m 5.69 .
3 Fe 1e 14 As 2m 7.35 .
3 Fe 1e 15 As 2m 2.40 .
3 Fe 1e 16 As 2m 7.35 .
3 Fe 1e 17 As 2m 5.69 .
3 Fe 1e 18 As 2m 2.40 .
4 Fe 2m 5 Fe 2m 6.15 .
4 Fe 2m 6 Fe 1c 6.00 .
4 Fe 2m 7 As 2n 2.38 .
4 Fe 2m 8 As 2n 7.29 .
4 Fe 2m 9 As 2n 5.65 .
4 Fe 2m 10 As 2n 5.82 .
4 Fe 2m 11 As 2n 7.18 .
4 Fe 2m 12 As 2n 2.41 .
4 Fe 2m 13 As 2m 2.38 .
4 Fe 2m 14 As 2m 8.38 .
4 Fe 2m 15 As 2m 3.96 .
4 Fe 2m 16 As 2m 4.08 .
4 Fe 2m 17 As 2m 8.25 .
4 Fe 2m 18 As 2m 2.37 .
5 Fe 2m 6 Fe 1c 6.15 .
5 Fe 2m 7 As 2n 5.79 .
5 Fe 2m 8 As 2n 2.37 .
5 Fe 2m 9 As 2n 7.33 .
5 Fe 2m 10 As 2n 2.37 .
5 Fe 2m 11 As 2n 5.79 .
5 Fe 2m 12 As 2n 7.33 .
5 Fe 2m 13 As 2m 4.05 .
5 Fe 2m 14 As 2m 2.35 .
5 Fe 2m 15 As 2m 8.38 .
5 Fe 2m 16 As 2m 2.35 .
5 Fe 2m 17 As 2m 4.05 .
5 Fe 2m 18 As 2m 8.38 .
6 Fe 1c 7 As 2n 7.18 .
6 Fe 1c 8 As 2n 5.82 .
6 Fe 1c 9 As 2n 2.41 .
6 Fe 1c 10 As 2n 7.29 .
6 Fe 1c 11 As 2n 2.38 .
6 Fe 1c 12 As 2n 5.65 .
6 Fe 1c 13 As 2m 8.25 .
6 Fe 1c 14 As 2m 4.08 .
6 Fe 1c 15 As 2m 2.37 .
6 Fe 1c 16 As 2m 8.38 .
6 Fe 1c 17 As 2m 2.38 .
6 Fe 1c 18 As 2m 3.96 .
7 As 2n 8 As 2n 6.13 .
7 As 2n 9 As 2n 6.00 .
7 As 2n 10 As 2n 4.96 .
7 As 2n 11 As 2n 7.89 .
7 As 2n 12 As 2n 2.55 .
7 As 2n 13 As 2m 3.29 .
7 As 2n 14 As 2m 8.08 .
7 As 2n 15 As 2m 5.56 .
7 As 2n 16 As 2m 3.57 .
7 As 2n 17 As 2m 9.17 .
7 As 2n 18 As 2m 3.40 .
8 As 2n 9 As 2n 6.18 .
8 As 2n 10 As 2n 2.53 .
8 As 2n 11 As 2n 4.96 .
8 As 2n 12 As 2n 8.00 .
8 As 2n 13 As 2m 5.60 .
8 As 2n 14 As 2m 3.29 .
8 As 2n 15 As 2m 8.13 .
8 As 2n 16 As 2m 3.39 .
8 As 2n 17 As 2m 3.57 .
8 As 2n 18 As 2m 9.25 .
9 As 2n 10 As 2n 8.00 .
9 As 2n 11 As 2n 2.55 .
9 As 2n 12 As 2n 4.78 .
9 As 2n 13 As 2m 7.98 .
9 As 2n 14 As 2m 5.66 .
9 As 2n 15 As 2m 3.34 .
9 As 2n 16 As 2m 9.29 .
9 As 2n 17 As 2m 3.45 .
9 As 2n 18 As 2m 3.43 .
10 As 2n 11 As 2n 6.13 .
10 As 2n 12 As 2n 6.18 .
10 As 2n 13 As 2m 3.57 .
10 As 2n 14 As 2m 3.39 .
10 As 2n 15 As 2m 9.25 .
10 As 2n 16 As 2m 3.29 .
10 As 2n 17 As 2m 5.60 .
10 As 2n 18 As 2m 8.13 .
11 As 2n 12 As 2n 6.00 .
11 As 2n 13 As 2m 9.17 .
11 As 2n 14 As 2m 3.57 .
11 As 2n 15 As 2m 3.40 .
11 As 2n 16 As 2m 8.08 .
11 As 2n 17 As 2m 3.29 .
11 As 2n 18 As 2m 5.56 .
12 As 2n 13 As 2m 3.45 .
12 As 2n 14 As 2m 9.29 .
12 As 2n 15 As 2m 3.43 .
12 As 2n 16 As 2m 5.66 .
12 As 2n 17 As 2m 7.98 .
12 As 2n 18 As 2m 3.34 .
13 As 2m 14 As 2m 6.12 .
13 As 2m 15 As 2m 6.04 .
13 As 2m 16 As 2m 2.54 .
13 As 2m 17 As 2m 8.11 .
13 As 2m 18 As 2m 4.76 .
14 As 2m 15 As 2m 6.15 .
14 As 2m 16 As 2m 4.71 .
14 As 2m 17 As 2m 2.54 .
14 As 2m 18 As 2m 8.04 .
15 As 2m 16 As 2m 8.04 .
15 As 2m 17 As 2m 4.76 .
15 As 2m 18 As 2m 2.56 .
16 As 2m 17 As 2m 6.12 .
16 As 2m 18 As 2m 6.15 .
17 As 2m 18 As 2m 6.04 .
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-1226104
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