Material:

CrFeB2

ID:

MMD-2262

Explore database:

Compounds with the same formula: CrFeB2 (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

26

Hermann-Mauguin

Pmc2_1

Hall

P 2c -2

Point group

mm2

Structure data:

Normalized formula

CrFeB2

The number of formula units per unit cell

2

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

2.9376

b (Å)

4.1129

c (Å)

5.4913

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

66.347

Density (g/cm3)

6.480

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-423.8 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: CrFeB2

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

4.16 μB/cell

Averaged magnetic moment

0.52 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 Cr 2a 0.000000 0.126061 0.679685 0.58 . .
2 Cr 2a 0.000000 0.873939 0.179685 0.58 . .
3 Fe 2b 0.500000 0.364237 0.321138 1.48 . .
4 Fe 2b 0.500000 0.635763 0.821138 1.48 . .
5 B 2a 0.000000 0.628382 0.534369 -0.02 . .
6 B 2a 0.000000 0.371618 0.034369 -0.02 . .
7 B 2b 0.500000 0.856210 0.464809 -0.03 . .
8 B 2b 0.500000 0.143790 0.964809 -0.03 . .
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 2a 2 Cr 2a 2.93 .
1 Cr 2a 3 Fe 2b 2.64 .
1 Cr 2a 4 Fe 2b 2.61 .
1 Cr 2a 5 B 2a 2.20 .
1 Cr 2a 6 B 2a 2.19 .
1 Cr 2a 7 B 2b 2.19 .
1 Cr 2a 8 B 2b 2.15 .
2 Cr 2a 3 Fe 2b 2.61 .
2 Cr 2a 4 Fe 2b 2.64 .
2 Cr 2a 5 B 2a 2.19 .
2 Cr 2a 6 B 2a 2.20 .
2 Cr 2a 7 B 2b 2.15 .
2 Cr 2a 8 B 2b 2.19 .
3 Fe 2b 4 Fe 2b 2.96 .
3 Fe 2b 5 B 2a 2.17 .
3 Fe 2b 6 B 2a 2.15 .
3 Fe 2b 7 B 2b 2.17 .
3 Fe 2b 8 B 2b 2.16 .
4 Fe 2b 5 B 2a 2.15 .
4 Fe 2b 6 B 2a 2.17 .
4 Fe 2b 7 B 2b 2.16 .
4 Fe 2b 8 B 2b 2.17 .
5 B 2a 6 B 2a 2.94 .
5 B 2a 7 B 2b 1.78 .
5 B 2a 8 B 2b 3.42 .
6 B 2a 7 B 2b 3.42 .
6 B 2a 8 B 2b 1.78 .
7 B 2b 8 B 2b 2.99 .
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-1226310
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