Material:

CrFe3B2

ID:

MMD-2255

Explore database:

Compounds with the same formula: CrFe3B2 (1 entry found)
Compounds with the same elements: Cr-Fe-B (3 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

42

Hermann-Mauguin

Fmm2

Hall

F 2 -2

Point group

mm2

Structure data:

Normalized formula

CrFe3B2

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

4

Structure search

MP

Lattice parameters:

a (Å)

4.1766

b (Å)

7.2582

c (Å)

7.1637

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

217.167

Density (g/cm3)

7.376

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-293.9 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: CrFe3B2

1 entry found

Compounds with the same elements: Cr-Fe-B

3 entries found

Binary compounds in Cr-Fe system

8 entries found

Binary compounds in Cr-B system

9 entries found

Binary compounds in Fe-B system

14 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

17.90 μB/cell

Averaged magnetic moment

0.75 μB/atom

Magnetic polarization, Js = μ0Ms

0.96 T (= 763.9 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 Cr 4a 0.000000 0.000000 0.840728 0.05 . .
2 Cr 4a 0.500000 0.500000 0.840728 0.05 . .
3 Cr 4a 0.500000 0.000000 0.340728 0.05 . .
4 Cr 4a 0.000000 0.500000 0.340728 0.05 . .
5 Fe 8c 0.000000 0.165904 0.498677 1.64 . .
6 Fe 8c 0.000000 0.834096 0.498677 1.64 . .
7 Fe 8c 0.500000 0.665904 0.498677 1.64 . .
8 Fe 8c 0.500000 0.334096 0.498677 1.64 . .
9 Fe 8c 0.500000 0.165904 0.998677 1.64 . .
10 Fe 8c 0.500000 0.834096 0.998677 1.64 . .
11 Fe 8c 0.000000 0.665904 0.998677 1.64 . .
12 Fe 8c 0.000000 0.334096 0.998677 1.64 . .
13 Fe 4a 0.000000 0.000000 0.164768 1.25 . .
14 Fe 4a 0.500000 0.500000 0.164768 1.25 . .
15 Fe 4a 0.500000 0.000000 0.664768 1.25 . .
16 Fe 4a 0.000000 0.500000 0.664768 1.25 . .
17 B 8b 0.250000 0.250000 0.248575 -0.06 . .
18 B 8b 0.750000 0.750000 0.248575 -0.06 . .
19 B 8b 0.750000 0.250000 0.248575 -0.06 . .
20 B 8b 0.250000 0.750000 0.248575 -0.06 . .
21 B 8b 0.750000 0.250000 0.748575 -0.06 . .
22 B 8b 0.250000 0.750000 0.748575 -0.06 . .
23 B 8b 0.250000 0.250000 0.748575 -0.06 . .
24 B 8b 0.750000 0.750000 0.748575 -0.06 . .
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 4a 2 Cr 4a 4.19 .
1 Cr 4a 3 Cr 4a 4.15 .
1 Cr 4a 4 Cr 4a 5.10 .
1 Cr 4a 5 Fe 8c 2.73 .
1 Cr 4a 6 Fe 8c 2.73 .
1 Cr 4a 7 Fe 8c 4.03 .
1 Cr 4a 8 Fe 8c 4.03 .
1 Cr 4a 9 Fe 8c 2.66 .
1 Cr 4a 10 Fe 8c 2.66 .
1 Cr 4a 11 Fe 8c 2.68 .
1 Cr 4a 12 Fe 8c 2.68 .
1 Cr 4a 13 Fe 4a 2.32 .
1 Cr 4a 14 Fe 4a 4.79 .
1 Cr 4a 15 Fe 4a 2.44 .
1 Cr 4a 16 Fe 4a 3.84 .
1 Cr 4a 17 B 8b 3.59 .
1 Cr 4a 18 B 8b 3.59 .
1 Cr 4a 19 B 8b 3.59 .
1 Cr 4a 20 B 8b 3.59 .
1 Cr 4a 21 B 8b 2.20 .
1 Cr 4a 22 B 8b 2.20 .
1 Cr 4a 23 B 8b 2.20 .
1 Cr 4a 24 B 8b 2.20 .
2 Cr 4a 3 Cr 4a 5.10 .
2 Cr 4a 4 Cr 4a 4.15 .
2 Cr 4a 5 Fe 8c 4.03 .
2 Cr 4a 6 Fe 8c 4.03 .
2 Cr 4a 7 Fe 8c 2.73 .
2 Cr 4a 8 Fe 8c 2.73 .
2 Cr 4a 9 Fe 8c 2.68 .
2 Cr 4a 10 Fe 8c 2.68 .
2 Cr 4a 11 Fe 8c 2.66 .
2 Cr 4a 12 Fe 8c 2.66 .
2 Cr 4a 13 Fe 4a 4.79 .
2 Cr 4a 14 Fe 4a 2.32 .
2 Cr 4a 15 Fe 4a 3.84 .
2 Cr 4a 16 Fe 4a 2.44 .
2 Cr 4a 17 B 8b 3.59 .
2 Cr 4a 18 B 8b 3.59 .
2 Cr 4a 19 B 8b 3.59 .
2 Cr 4a 20 B 8b 3.59 .
2 Cr 4a 21 B 8b 2.20 .
2 Cr 4a 22 B 8b 2.20 .
2 Cr 4a 23 B 8b 2.20 .
2 Cr 4a 24 B 8b 2.20 .
3 Cr 4a 4 Cr 4a 4.19 .
3 Cr 4a 5 Fe 8c 2.66 .
3 Cr 4a 6 Fe 8c 2.66 .
3 Cr 4a 7 Fe 8c 2.68 .
3 Cr 4a 8 Fe 8c 2.68 .
3 Cr 4a 9 Fe 8c 2.73 .
3 Cr 4a 10 Fe 8c 2.73 .
3 Cr 4a 11 Fe 8c 4.03 .
3 Cr 4a 12 Fe 8c 4.03 .
3 Cr 4a 13 Fe 4a 2.44 .
3 Cr 4a 14 Fe 4a 3.84 .
3 Cr 4a 15 Fe 4a 2.32 .
3 Cr 4a 16 Fe 4a 4.79 .
3 Cr 4a 17 B 8b 2.20 .
3 Cr 4a 18 B 8b 2.20 .
3 Cr 4a 19 B 8b 2.20 .
3 Cr 4a 20 B 8b 2.20 .
3 Cr 4a 21 B 8b 3.59 .
3 Cr 4a 22 B 8b 3.59 .
3 Cr 4a 23 B 8b 3.59 .
3 Cr 4a 24 B 8b 3.59 .
4 Cr 4a 5 Fe 8c 2.68 .
4 Cr 4a 6 Fe 8c 2.68 .
4 Cr 4a 7 Fe 8c 2.66 .
4 Cr 4a 8 Fe 8c 2.66 .
4 Cr 4a 9 Fe 8c 4.03 .
4 Cr 4a 10 Fe 8c 4.03 .
4 Cr 4a 11 Fe 8c 2.73 .
4 Cr 4a 12 Fe 8c 2.73 .
4 Cr 4a 13 Fe 4a 3.84 .
4 Cr 4a 14 Fe 4a 2.44 .
4 Cr 4a 15 Fe 4a 4.79 .
4 Cr 4a 16 Fe 4a 2.32 .
4 Cr 4a 17 B 8b 2.20 .
4 Cr 4a 18 B 8b 2.20 .
4 Cr 4a 19 B 8b 2.20 .
4 Cr 4a 20 B 8b 2.20 .
4 Cr 4a 21 B 8b 3.59 .
4 Cr 4a 22 B 8b 3.59 .
4 Cr 4a 23 B 8b 3.59 .
4 Cr 4a 24 B 8b 3.59 .
5 Fe 8c 6 Fe 8c 2.41 .
5 Fe 8c 7 Fe 8c 4.19 .
5 Fe 8c 8 Fe 8c 2.42 .
5 Fe 8c 9 Fe 8c 4.15 .
5 Fe 8c 10 Fe 8c 4.79 .
5 Fe 8c 11 Fe 8c 5.10 .
5 Fe 8c 12 Fe 8c 3.78 .
5 Fe 8c 13 Fe 4a 2.68 .
5 Fe 8c 14 Fe 4a 4.00 .
5 Fe 8c 15 Fe 4a 2.69 .
5 Fe 8c 16 Fe 4a 2.70 .
5 Fe 8c 17 B 8b 2.16 .
5 Fe 8c 18 B 8b 3.66 .
5 Fe 8c 19 B 8b 2.16 .
5 Fe 8c 20 B 8b 3.66 .
5 Fe 8c 21 B 8b 2.16 .
5 Fe 8c 22 B 8b 3.66 .
5 Fe 8c 23 B 8b 2.16 .
5 Fe 8c 24 B 8b 3.66 .
6 Fe 8c 7 Fe 8c 2.42 .
6 Fe 8c 8 Fe 8c 4.19 .
6 Fe 8c 9 Fe 8c 4.79 .
6 Fe 8c 10 Fe 8c 4.15 .
6 Fe 8c 11 Fe 8c 3.78 .
6 Fe 8c 12 Fe 8c 5.10 .
6 Fe 8c 13 Fe 4a 2.68 .
6 Fe 8c 14 Fe 4a 4.00 .
6 Fe 8c 15 Fe 4a 2.69 .
6 Fe 8c 16 Fe 4a 2.70 .
6 Fe 8c 17 B 8b 3.66 .
6 Fe 8c 18 B 8b 2.16 .
6 Fe 8c 19 B 8b 3.66 .
6 Fe 8c 20 B 8b 2.16 .
6 Fe 8c 21 B 8b 3.66 .
6 Fe 8c 22 B 8b 2.16 .
6 Fe 8c 23 B 8b 3.66 .
6 Fe 8c 24 B 8b 2.16 .
7 Fe 8c 8 Fe 8c 2.41 .
7 Fe 8c 9 Fe 8c 5.10 .
7 Fe 8c 10 Fe 8c 3.78 .
7 Fe 8c 11 Fe 8c 4.15 .
7 Fe 8c 12 Fe 8c 4.79 .
7 Fe 8c 13 Fe 4a 4.00 .
7 Fe 8c 14 Fe 4a 2.68 .
7 Fe 8c 15 Fe 4a 2.70 .
7 Fe 8c 16 Fe 4a 2.69 .
7 Fe 8c 17 B 8b 3.66 .
7 Fe 8c 18 B 8b 2.16 .
7 Fe 8c 19 B 8b 3.66 .
7 Fe 8c 20 B 8b 2.16 .
7 Fe 8c 21 B 8b 3.66 .
7 Fe 8c 22 B 8b 2.16 .
7 Fe 8c 23 B 8b 3.66 .
7 Fe 8c 24 B 8b 2.16 .
8 Fe 8c 9 Fe 8c 3.78 .
8 Fe 8c 10 Fe 8c 5.10 .
8 Fe 8c 11 Fe 8c 4.79 .
8 Fe 8c 12 Fe 8c 4.15 .
8 Fe 8c 13 Fe 4a 4.00 .
8 Fe 8c 14 Fe 4a 2.68 .
8 Fe 8c 15 Fe 4a 2.70 .
8 Fe 8c 16 Fe 4a 2.69 .
8 Fe 8c 17 B 8b 2.16 .
8 Fe 8c 18 B 8b 3.66 .
8 Fe 8c 19 B 8b 2.16 .
8 Fe 8c 20 B 8b 3.66 .
8 Fe 8c 21 B 8b 2.16 .
8 Fe 8c 22 B 8b 3.66 .
8 Fe 8c 23 B 8b 2.16 .
8 Fe 8c 24 B 8b 3.66 .
9 Fe 8c 10 Fe 8c 2.41 .
9 Fe 8c 11 Fe 8c 4.19 .
9 Fe 8c 12 Fe 8c 2.42 .
9 Fe 8c 13 Fe 4a 2.69 .
9 Fe 8c 14 Fe 4a 2.70 .
9 Fe 8c 15 Fe 4a 2.68 .
9 Fe 8c 16 Fe 4a 4.00 .
9 Fe 8c 17 B 8b 2.16 .
9 Fe 8c 18 B 8b 3.66 .
9 Fe 8c 19 B 8b 2.16 .
9 Fe 8c 20 B 8b 3.66 .
9 Fe 8c 21 B 8b 2.16 .
9 Fe 8c 22 B 8b 3.66 .
9 Fe 8c 23 B 8b 2.16 .
9 Fe 8c 24 B 8b 3.66 .
10 Fe 8c 11 Fe 8c 2.42 .
10 Fe 8c 12 Fe 8c 4.19 .
10 Fe 8c 13 Fe 4a 2.69 .
10 Fe 8c 14 Fe 4a 2.70 .
10 Fe 8c 15 Fe 4a 2.68 .
10 Fe 8c 16 Fe 4a 4.00 .
10 Fe 8c 17 B 8b 3.66 .
10 Fe 8c 18 B 8b 2.16 .
10 Fe 8c 19 B 8b 3.66 .
10 Fe 8c 20 B 8b 2.16 .
10 Fe 8c 21 B 8b 3.66 .
10 Fe 8c 22 B 8b 2.16 .
10 Fe 8c 23 B 8b 3.66 .
10 Fe 8c 24 B 8b 2.16 .
11 Fe 8c 12 Fe 8c 2.41 .
11 Fe 8c 13 Fe 4a 2.70 .
11 Fe 8c 14 Fe 4a 2.69 .
11 Fe 8c 15 Fe 4a 4.00 .
11 Fe 8c 16 Fe 4a 2.68 .
11 Fe 8c 17 B 8b 3.66 .
11 Fe 8c 18 B 8b 2.16 .
11 Fe 8c 19 B 8b 3.66 .
11 Fe 8c 20 B 8b 2.16 .
11 Fe 8c 21 B 8b 3.66 .
11 Fe 8c 22 B 8b 2.16 .
11 Fe 8c 23 B 8b 3.66 .
11 Fe 8c 24 B 8b 2.16 .
12 Fe 8c 13 Fe 4a 2.70 .
12 Fe 8c 14 Fe 4a 2.69 .
12 Fe 8c 15 Fe 4a 4.00 .
12 Fe 8c 16 Fe 4a 2.68 .
12 Fe 8c 17 B 8b 2.16 .
12 Fe 8c 18 B 8b 3.66 .
12 Fe 8c 19 B 8b 2.16 .
12 Fe 8c 20 B 8b 3.66 .
12 Fe 8c 21 B 8b 2.16 .
12 Fe 8c 22 B 8b 3.66 .
12 Fe 8c 23 B 8b 2.16 .
12 Fe 8c 24 B 8b 3.66 .
13 Fe 4a 14 Fe 4a 4.19 .
13 Fe 4a 15 Fe 4a 4.15 .
13 Fe 4a 16 Fe 4a 5.10 .
13 Fe 4a 17 B 8b 2.18 .
13 Fe 4a 18 B 8b 2.18 .
13 Fe 4a 19 B 8b 2.18 .
13 Fe 4a 20 B 8b 2.18 .
13 Fe 4a 21 B 8b 3.64 .
13 Fe 4a 22 B 8b 3.64 .
13 Fe 4a 23 B 8b 3.64 .
13 Fe 4a 24 B 8b 3.64 .
14 Fe 4a 15 Fe 4a 5.10 .
14 Fe 4a 16 Fe 4a 4.15 .
14 Fe 4a 17 B 8b 2.18 .
14 Fe 4a 18 B 8b 2.18 .
14 Fe 4a 19 B 8b 2.18 .
14 Fe 4a 20 B 8b 2.18 .
14 Fe 4a 21 B 8b 3.64 .
14 Fe 4a 22 B 8b 3.64 .
14 Fe 4a 23 B 8b 3.64 .
14 Fe 4a 24 B 8b 3.64 .
15 Fe 4a 16 Fe 4a 4.19 .
15 Fe 4a 17 B 8b 3.64 .
15 Fe 4a 18 B 8b 3.64 .
15 Fe 4a 19 B 8b 3.64 .
15 Fe 4a 20 B 8b 3.64 .
15 Fe 4a 21 B 8b 2.18 .
15 Fe 4a 22 B 8b 2.18 .
15 Fe 4a 23 B 8b 2.18 .
15 Fe 4a 24 B 8b 2.18 .
16 Fe 4a 17 B 8b 3.64 .
16 Fe 4a 18 B 8b 3.64 .
16 Fe 4a 19 B 8b 3.64 .
16 Fe 4a 20 B 8b 3.64 .
16 Fe 4a 21 B 8b 2.18 .
16 Fe 4a 22 B 8b 2.18 .
16 Fe 4a 23 B 8b 2.18 .
16 Fe 4a 24 B 8b 2.18 .
17 B 8b 18 B 8b 4.19 .
17 B 8b 19 B 8b 2.09 .
17 B 8b 20 B 8b 3.63 .
17 B 8b 21 B 8b 4.15 .
17 B 8b 22 B 8b 5.10 .
17 B 8b 23 B 8b 3.58 .
17 B 8b 24 B 8b 5.51 .
18 B 8b 19 B 8b 3.63 .
18 B 8b 20 B 8b 2.09 .
18 B 8b 21 B 8b 5.10 .
18 B 8b 22 B 8b 4.15 .
18 B 8b 23 B 8b 5.51 .
18 B 8b 24 B 8b 3.58 .
19 B 8b 20 B 8b 4.19 .
19 B 8b 21 B 8b 3.58 .
19 B 8b 22 B 8b 5.51 .
19 B 8b 23 B 8b 4.15 .
19 B 8b 24 B 8b 5.10 .
20 B 8b 21 B 8b 5.51 .
20 B 8b 22 B 8b 3.58 .
20 B 8b 23 B 8b 5.10 .
20 B 8b 24 B 8b 4.15 .
21 B 8b 22 B 8b 4.19 .
21 B 8b 23 B 8b 2.09 .
21 B 8b 24 B 8b 3.63 .
22 B 8b 23 B 8b 3.63 .
22 B 8b 24 B 8b 2.09 .
23 B 8b 24 B 8b 4.19 .
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: mp-1226213
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