Material:

CrB4

ID:

MMD-3610

Explore database:

Compounds with the same formula: CrB4 (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

58

Hermann-Mauguin

Pnnm

Hall

-P 2 2n

Point group

mmm

Structure data:

Normalized formula

CrB4

The number of formula units per unit cell

2

The total number of atoms per unit cell

10

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

4.7275

b (Å)

5.4790

c (Å)

2.8534

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

73.907

Density (g/cm3)

4.280

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-315.7 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: CrB4

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 2a 0.500000 0.500000 0.500000 -0.00 . .
2 Cr 2a 0.000000 0.000000 0.000000 0.00 . .
3 B 4g 0.500000 0.665428 0.866007 -0.00 . .
4 B 4g 0.500000 0.334572 0.133993 -0.00 . .
5 B 4g 0.000000 0.165428 0.633993 -0.00 . .
6 B 4g 0.000000 0.834572 0.366007 -0.00 . .
7 B 4g 0.500000 0.722967 0.177886 -0.00 . .
8 B 4g 0.500000 0.277033 0.822114 -0.00 . .
9 B 4g 0.000000 0.222967 0.322114 -0.00 . .
10 B 4g 0.000000 0.777033 0.677886 -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 2a 2 Cr 2a 3.89 .
1 Cr 2a 3 B 4g 1.38 .
1 Cr 2a 4 B 4g 1.38 .
1 Cr 2a 5 B 4g 3.02 .
1 Cr 2a 6 B 4g 3.02 .
1 Cr 2a 7 B 4g 1.53 .
1 Cr 2a 8 B 4g 1.53 .
1 Cr 2a 9 B 4g 2.85 .
1 Cr 2a 10 B 4g 2.85 .
2 Cr 2a 3 B 4g 3.02 .
2 Cr 2a 4 B 4g 3.02 .
2 Cr 2a 5 B 4g 1.38 .
2 Cr 2a 6 B 4g 1.38 .
2 Cr 2a 7 B 4g 2.85 .
2 Cr 2a 8 B 4g 2.85 .
2 Cr 2a 9 B 4g 1.53 .
2 Cr 2a 10 B 4g 1.53 .
3 B 4g 4 B 4g 1.97 .
3 B 4g 5 B 4g 3.68 .
3 B 4g 6 B 4g 2.91 .
3 B 4g 7 B 4g 0.94 .
3 B 4g 8 B 4g 2.13 .
3 B 4g 9 B 4g 3.63 .
3 B 4g 10 B 4g 2.50 .
4 B 4g 5 B 4g 2.91 .
4 B 4g 6 B 4g 3.68 .
4 B 4g 7 B 4g 2.13 .
4 B 4g 8 B 4g 0.94 .
4 B 4g 9 B 4g 2.50 .
4 B 4g 10 B 4g 3.63 .
5 B 4g 6 B 4g 1.97 .
5 B 4g 7 B 4g 3.63 .
5 B 4g 8 B 4g 2.50 .
5 B 4g 9 B 4g 0.94 .
5 B 4g 10 B 4g 2.13 .
6 B 4g 7 B 4g 2.50 .
6 B 4g 8 B 4g 3.63 .
6 B 4g 9 B 4g 2.13 .
6 B 4g 10 B 4g 0.94 .
7 B 4g 8 B 4g 2.65 .
7 B 4g 9 B 4g 3.64 .
7 B 4g 10 B 4g 2.78 .
8 B 4g 9 B 4g 2.78 .
8 B 4g 10 B 4g 3.64 .
9 B 4g 10 B 4g 2.65 .
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-1078278
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