Material:

YFeB4

ID:

MMD-2144

Explore database:

Compounds with the same formula: YFeB4 (1 entry found)
Compounds with the same elements: Y-Fe-B (6 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

55

Hermann-Mauguin

Pbam

Hall

-P 2 2ab

Point group

mmm

Structure data:

Normalized formula

YFeB4

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

6

Structure search

MP

Lattice parameters:

a (Å)

5.8865

b (Å)

11.3877

c (Å)

3.3820

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

226.709

Density (g/cm3)

5.508

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-620.4 meV/atom

Formation energy above hull

0 meV, (stable)

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: YFeB4

1 entry found

Compounds with the same elements: Y-Fe-B

6 entries found

Binary compounds in Y-Fe system

10 entries found

Binary compounds in Y-B system

No entries found

Binary compounds in Fe-B system

14 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 Y 4h 0.500000 0.373963 0.150412 -0.00 . .
2 Y 4h 0.500000 0.626037 0.849588 -0.00 . .
3 Y 4h 0.500000 0.126037 0.650412 -0.00 . .
4 Y 4h 0.500000 0.873963 0.349588 -0.00 . .
5 Fe 4h 0.500000 0.367073 0.411733 0.00 . .
6 Fe 4h 0.500000 0.632927 0.588267 0.00 . .
7 Fe 4h 0.500000 0.132927 0.911733 0.00 . .
8 Fe 4h 0.500000 0.867073 0.088267 0.00 . .
9 B 4g 0.000000 0.111100 0.045815 -0.00 . .
10 B 4g 0.000000 0.888900 0.954185 -0.00 . .
11 B 4g 0.000000 0.388900 0.545815 -0.00 . .
12 B 4g 0.000000 0.611100 0.454185 -0.00 . .
13 B 4g 0.000000 0.138907 0.468016 -0.00 . .
14 B 4g 0.000000 0.861093 0.531984 -0.00 . .
15 B 4g 0.000000 0.361093 0.968016 -0.00 . .
16 B 4g 0.000000 0.638907 0.031984 -0.00 . .
17 B 4g 0.000000 0.024521 0.190314 0.00 . .
18 B 4g 0.000000 0.975479 0.809686 0.00 . .
19 B 4g 0.000000 0.475479 0.690314 0.00 . .
20 B 4g 0.000000 0.524521 0.309686 0.00 . .
21 B 4g 0.000000 0.218426 0.316487 -0.00 . .
22 B 4g 0.000000 0.781574 0.683513 -0.00 . .
23 B 4g 0.000000 0.281574 0.816487 -0.00 . .
24 B 4g 0.000000 0.718426 0.183513 -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 Y 4h 2 Y 4h 3.05 .
1 Y 4h 3 Y 4h 3.29 .
1 Y 4h 4 Y 4h 5.73 .
1 Y 4h 5 Fe 4h 0.89 .
1 Y 4h 6 Fe 4h 3.30 .
1 Y 4h 7 Fe 4h 2.86 .
1 Y 4h 8 Fe 4h 5.62 .
1 Y 4h 9 B 4g 4.21 .
1 Y 4h 10 B 4g 6.29 .
1 Y 4h 11 B 4g 3.24 .
1 Y 4h 12 B 4g 4.12 .
1 Y 4h 13 B 4g 4.12 .
1 Y 4h 14 B 4g 6.41 .
1 Y 4h 15 B 4g 3.01 .
1 Y 4h 16 B 4g 4.23 .
1 Y 4h 17 B 4g 4.95 .
1 Y 4h 18 B 4g 5.53 .
1 Y 4h 19 B 4g 3.52 .
1 Y 4h 20 B 4g 3.45 .
1 Y 4h 21 B 4g 3.48 .
1 Y 4h 22 B 4g 5.72 .
1 Y 4h 23 B 4g 3.32 .
1 Y 4h 24 B 4g 4.91 .
2 Y 4h 3 Y 4h 5.73 .
2 Y 4h 4 Y 4h 3.29 .
2 Y 4h 5 Fe 4h 3.30 .
2 Y 4h 6 Fe 4h 0.89 .
2 Y 4h 7 Fe 4h 5.62 .
2 Y 4h 8 Fe 4h 2.86 .
2 Y 4h 9 B 4g 6.29 .
2 Y 4h 10 B 4g 4.21 .
2 Y 4h 11 B 4g 4.12 .
2 Y 4h 12 B 4g 3.24 .
2 Y 4h 13 B 4g 6.41 .
2 Y 4h 14 B 4g 4.12 .
2 Y 4h 15 B 4g 4.23 .
2 Y 4h 16 B 4g 3.01 .
2 Y 4h 17 B 4g 5.53 .
2 Y 4h 18 B 4g 4.95 .
2 Y 4h 19 B 4g 3.45 .
2 Y 4h 20 B 4g 3.52 .
2 Y 4h 21 B 4g 5.72 .
2 Y 4h 22 B 4g 3.48 .
2 Y 4h 23 B 4g 4.91 .
2 Y 4h 24 B 4g 3.32 .
3 Y 4h 4 Y 4h 3.05 .
3 Y 4h 5 Fe 4h 2.86 .
3 Y 4h 6 Fe 4h 5.62 .
3 Y 4h 7 Fe 4h 0.89 .
3 Y 4h 8 Fe 4h 3.30 .
3 Y 4h 9 B 4g 3.24 .
3 Y 4h 10 B 4g 4.12 .
3 Y 4h 11 B 4g 4.21 .
3 Y 4h 12 B 4g 6.29 .
3 Y 4h 13 B 4g 3.01 .
3 Y 4h 14 B 4g 4.23 .
3 Y 4h 15 B 4g 4.12 .
3 Y 4h 16 B 4g 6.41 .
3 Y 4h 17 B 4g 3.52 .
3 Y 4h 18 B 4g 3.45 .
3 Y 4h 19 B 4g 4.95 .
3 Y 4h 20 B 4g 5.53 .
3 Y 4h 21 B 4g 3.32 .
3 Y 4h 22 B 4g 4.91 .
3 Y 4h 23 B 4g 3.48 .
3 Y 4h 24 B 4g 5.72 .
4 Y 4h 5 Fe 4h 5.62 .
4 Y 4h 6 Fe 4h 2.86 .
4 Y 4h 7 Fe 4h 3.30 .
4 Y 4h 8 Fe 4h 0.89 .
4 Y 4h 9 B 4g 4.12 .
4 Y 4h 10 B 4g 3.24 .
4 Y 4h 11 B 4g 6.29 .
4 Y 4h 12 B 4g 4.21 .
4 Y 4h 13 B 4g 4.23 .
4 Y 4h 14 B 4g 3.01 .
4 Y 4h 15 B 4g 6.41 .
4 Y 4h 16 B 4g 4.12 .
4 Y 4h 17 B 4g 3.45 .
4 Y 4h 18 B 4g 3.52 .
4 Y 4h 19 B 4g 5.53 .
4 Y 4h 20 B 4g 4.95 .
4 Y 4h 21 B 4g 4.91 .
4 Y 4h 22 B 4g 3.32 .
4 Y 4h 23 B 4g 5.72 .
4 Y 4h 24 B 4g 3.48 .
5 Fe 4h 6 Fe 4h 3.09 .
5 Fe 4h 7 Fe 4h 3.16 .
5 Fe 4h 8 Fe 4h 5.80 .
5 Fe 4h 9 B 4g 4.32 .
5 Fe 4h 10 B 4g 6.38 .
5 Fe 4h 11 B 4g 2.99 .
5 Fe 4h 12 B 4g 4.05 .
5 Fe 4h 13 B 4g 3.93 .
5 Fe 4h 14 B 4g 6.36 .
5 Fe 4h 15 B 4g 3.30 .
5 Fe 4h 16 B 4g 4.46 .
5 Fe 4h 17 B 4g 4.94 .
5 Fe 4h 18 B 4g 5.51 .
5 Fe 4h 19 B 4g 3.33 .
5 Fe 4h 20 B 4g 3.46 .
5 Fe 4h 21 B 4g 3.41 .
5 Fe 4h 22 B 4g 5.64 .
5 Fe 4h 23 B 4g 3.39 .
5 Fe 4h 24 B 4g 5.03 .
6 Fe 4h 7 Fe 4h 5.80 .
6 Fe 4h 8 Fe 4h 3.16 .
6 Fe 4h 9 B 4g 6.38 .
6 Fe 4h 10 B 4g 4.32 .
6 Fe 4h 11 B 4g 4.05 .
6 Fe 4h 12 B 4g 2.99 .
6 Fe 4h 13 B 4g 6.36 .
6 Fe 4h 14 B 4g 3.93 .
6 Fe 4h 15 B 4g 4.46 .
6 Fe 4h 16 B 4g 3.30 .
6 Fe 4h 17 B 4g 5.51 .
6 Fe 4h 18 B 4g 4.94 .
6 Fe 4h 19 B 4g 3.46 .
6 Fe 4h 20 B 4g 3.33 .
6 Fe 4h 21 B 4g 5.64 .
6 Fe 4h 22 B 4g 3.41 .
6 Fe 4h 23 B 4g 5.03 .
6 Fe 4h 24 B 4g 3.39 .
7 Fe 4h 8 Fe 4h 3.09 .
7 Fe 4h 9 B 4g 2.99 .
7 Fe 4h 10 B 4g 4.05 .
7 Fe 4h 11 B 4g 4.32 .
7 Fe 4h 12 B 4g 6.38 .
7 Fe 4h 13 B 4g 3.30 .
7 Fe 4h 14 B 4g 4.46 .
7 Fe 4h 15 B 4g 3.93 .
7 Fe 4h 16 B 4g 6.36 .
7 Fe 4h 17 B 4g 3.33 .
7 Fe 4h 18 B 4g 3.46 .
7 Fe 4h 19 B 4g 4.94 .
7 Fe 4h 20 B 4g 5.51 .
7 Fe 4h 21 B 4g 3.39 .
7 Fe 4h 22 B 4g 5.03 .
7 Fe 4h 23 B 4g 3.41 .
7 Fe 4h 24 B 4g 5.64 .
8 Fe 4h 9 B 4g 4.05 .
8 Fe 4h 10 B 4g 2.99 .
8 Fe 4h 11 B 4g 6.38 .
8 Fe 4h 12 B 4g 4.32 .
8 Fe 4h 13 B 4g 4.46 .
8 Fe 4h 14 B 4g 3.30 .
8 Fe 4h 15 B 4g 6.36 .
8 Fe 4h 16 B 4g 3.93 .
8 Fe 4h 17 B 4g 3.46 .
8 Fe 4h 18 B 4g 3.33 .
8 Fe 4h 19 B 4g 5.51 .
8 Fe 4h 20 B 4g 4.94 .
8 Fe 4h 21 B 4g 5.03 .
8 Fe 4h 22 B 4g 3.39 .
8 Fe 4h 23 B 4g 5.64 .
8 Fe 4h 24 B 4g 3.41 .
9 B 4g 10 B 4g 2.55 .
9 B 4g 11 B 4g 3.59 .
9 B 4g 12 B 4g 5.86 .
9 B 4g 13 B 4g 1.46 .
9 B 4g 14 B 4g 3.29 .
9 B 4g 15 B 4g 2.86 .
9 B 4g 16 B 4g 5.38 .
9 B 4g 17 B 4g 1.10 .
9 B 4g 18 B 4g 1.74 .
9 B 4g 19 B 4g 4.32 .
9 B 4g 20 B 4g 4.79 .
9 B 4g 21 B 4g 1.53 .
9 B 4g 22 B 4g 3.95 .
9 B 4g 23 B 4g 2.09 .
9 B 4g 24 B 4g 4.50 .
10 B 4g 11 B 4g 5.86 .
10 B 4g 12 B 4g 3.59 .
10 B 4g 13 B 4g 3.29 .
10 B 4g 14 B 4g 1.46 .
10 B 4g 15 B 4g 5.38 .
10 B 4g 16 B 4g 2.86 .
10 B 4g 17 B 4g 1.74 .
10 B 4g 18 B 4g 1.10 .
10 B 4g 19 B 4g 4.79 .
10 B 4g 20 B 4g 4.32 .
10 B 4g 21 B 4g 3.95 .
10 B 4g 22 B 4g 1.53 .
10 B 4g 23 B 4g 4.50 .
10 B 4g 24 B 4g 2.09 .
11 B 4g 12 B 4g 2.55 .
11 B 4g 13 B 4g 2.86 .
11 B 4g 14 B 4g 5.38 .
11 B 4g 15 B 4g 1.46 .
11 B 4g 16 B 4g 3.29 .
11 B 4g 17 B 4g 4.32 .
11 B 4g 18 B 4g 4.79 .
11 B 4g 19 B 4g 1.10 .
11 B 4g 20 B 4g 1.74 .
11 B 4g 21 B 4g 2.09 .
11 B 4g 22 B 4g 4.50 .
11 B 4g 23 B 4g 1.53 .
11 B 4g 24 B 4g 3.95 .
12 B 4g 13 B 4g 5.38 .
12 B 4g 14 B 4g 2.86 .
12 B 4g 15 B 4g 3.29 .
12 B 4g 16 B 4g 1.46 .
12 B 4g 17 B 4g 4.79 .
12 B 4g 18 B 4g 4.32 .
12 B 4g 19 B 4g 1.74 .
12 B 4g 20 B 4g 1.10 .
12 B 4g 21 B 4g 4.50 .
12 B 4g 22 B 4g 2.09 .
12 B 4g 23 B 4g 3.95 .
12 B 4g 24 B 4g 1.53 .
13 B 4g 14 B 4g 3.17 .
13 B 4g 15 B 4g 3.04 .
13 B 4g 16 B 4g 5.88 .
13 B 4g 17 B 4g 1.61 .
13 B 4g 18 B 4g 2.19 .
13 B 4g 19 B 4g 3.91 .
13 B 4g 20 B 4g 4.42 .
13 B 4g 21 B 4g 1.04 .
13 B 4g 22 B 4g 4.13 .
13 B 4g 23 B 4g 2.01 .
13 B 4g 24 B 4g 4.88 .
14 B 4g 15 B 4g 5.88 .
14 B 4g 16 B 4g 3.04 .
14 B 4g 17 B 4g 2.19 .
14 B 4g 18 B 4g 1.61 .
14 B 4g 19 B 4g 4.42 .
14 B 4g 20 B 4g 3.91 .
14 B 4g 21 B 4g 4.13 .
14 B 4g 22 B 4g 1.04 .
14 B 4g 23 B 4g 4.88 .
14 B 4g 24 B 4g 2.01 .
15 B 4g 16 B 4g 3.17 .
15 B 4g 17 B 4g 3.91 .
15 B 4g 18 B 4g 4.42 .
15 B 4g 19 B 4g 1.61 .
15 B 4g 20 B 4g 2.19 .
15 B 4g 21 B 4g 2.01 .
15 B 4g 22 B 4g 4.88 .
15 B 4g 23 B 4g 1.04 .
15 B 4g 24 B 4g 4.13 .
16 B 4g 17 B 4g 4.42 .
16 B 4g 18 B 4g 3.91 .
16 B 4g 19 B 4g 2.19 .
16 B 4g 20 B 4g 1.61 .
16 B 4g 21 B 4g 4.88 .
16 B 4g 22 B 4g 2.01 .
16 B 4g 23 B 4g 4.13 .
16 B 4g 24 B 4g 1.04 .
17 B 4g 18 B 4g 1.40 .
17 B 4g 19 B 4g 5.41 .
17 B 4g 20 B 4g 5.71 .
17 B 4g 21 B 4g 2.25 .
17 B 4g 22 B 4g 3.23 .
17 B 4g 23 B 4g 3.19 .
17 B 4g 24 B 4g 3.49 .
18 B 4g 19 B 4g 5.71 .
18 B 4g 20 B 4g 5.41 .
18 B 4g 21 B 4g 3.23 .
18 B 4g 22 B 4g 2.25 .
18 B 4g 23 B 4g 3.49 .
18 B 4g 24 B 4g 3.19 .
19 B 4g 20 B 4g 1.40 .
19 B 4g 21 B 4g 3.19 .
19 B 4g 22 B 4g 3.49 .
19 B 4g 23 B 4g 2.25 .
19 B 4g 24 B 4g 3.23 .
20 B 4g 21 B 4g 3.49 .
20 B 4g 22 B 4g 3.19 .
20 B 4g 23 B 4g 3.23 .
20 B 4g 24 B 4g 2.25 .
21 B 4g 22 B 4g 5.13 .
21 B 4g 23 B 4g 1.84 .
21 B 4g 24 B 4g 5.71 .
22 B 4g 23 B 4g 5.71 .
22 B 4g 24 B 4g 1.84 .
23 B 4g 24 B 4g 5.13 .
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-1207634
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