Material:

CrB

ID:

MMD-3702

Explore database:

Compounds with the same formula: CrB (2 entries found)
Compounds with the same elements: Cr-B (9 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

63

Hermann-Mauguin

Cmcm

Hall

-C 2c 2

Point group

mmm

Structure data:

Normalized formula

CrB

The number of formula units per unit cell

4

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

2.9266

b (Å)

7.8509

c (Å)

2.9164

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

67.009

Density (g/cm3)

6.226

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-533.4 meV/atom

Formation energy above hull

8.5 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: CrB

2 entries found

Compounds with the same elements: Cr-B

9 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Cr 4c 0.000000 0.145467 0.750000 -0.00 . .
2 Cr 4c 0.500000 0.354533 0.250000 -0.00 . .
3 Cr 4c 0.500000 0.645467 0.750000 -0.00 . .
4 Cr 4c 0.000000 0.854533 0.250000 -0.00 . .
5 B 4c 0.000000 0.435574 0.750000 0.00 . .
6 B 4c 0.500000 0.064426 0.250000 0.00 . .
7 B 4c 0.500000 0.935574 0.750000 0.00 . .
8 B 4c 0.000000 0.564426 0.250000 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 4c 2 Cr 4c 2.64 .
1 Cr 4c 3 Cr 4c 4.19 .
1 Cr 4c 4 Cr 4c 2.71 .
1 Cr 4c 5 B 4c 2.28 .
1 Cr 4c 6 B 4c 2.16 .
1 Cr 4c 7 B 4c 2.20 .
1 Cr 4c 8 B 4c 3.60 .
2 Cr 4c 3 Cr 4c 2.71 .
2 Cr 4c 4 Cr 4c 4.19 .
2 Cr 4c 5 B 4c 2.16 .
2 Cr 4c 6 B 4c 2.28 .
2 Cr 4c 7 B 4c 3.60 .
2 Cr 4c 8 B 4c 2.20 .
3 Cr 4c 4 Cr 4c 2.64 .
3 Cr 4c 5 B 4c 2.20 .
3 Cr 4c 6 B 4c 3.60 .
3 Cr 4c 7 B 4c 2.28 .
3 Cr 4c 8 B 4c 2.16 .
4 Cr 4c 5 B 4c 3.60 .
4 Cr 4c 6 B 4c 2.20 .
4 Cr 4c 7 B 4c 2.16 .
4 Cr 4c 8 B 4c 2.28 .
5 B 4c 6 B 4c 3.57 .
5 B 4c 7 B 4c 4.19 .
5 B 4c 8 B 4c 1.77 .
6 B 4c 7 B 4c 1.77 .
6 B 4c 8 B 4c 4.19 .
7 B 4c 8 B 4c 3.57 .
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-260
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