Material:

YCoB4

ID:

MMD-1806

Explore database:

Compounds with the same formula: YCoB4 (1 entry found)
Compounds with the same elements: Y-Co-B (7 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

YCoB4

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)

5.9058

b (Å)

11.4287

c (Å)

3.3952

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

229.163

Density (g/cm3)

5.538

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-598.5 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: YCoB4

1 entry found

Compounds with the same elements: Y-Co-B

7 entries found

Binary compounds in Y-Co system

18 entries found

Binary compounds in Y-B system

No entries found

Binary compounds in Co-B system

6 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 0.372583 0.150004 0.00 . .
2 Y 4h 0.500000 0.627417 0.849996 0.00 . .
3 Y 4h 0.500000 0.127417 0.650004 0.00 . .
4 Y 4h 0.500000 0.872583 0.349996 0.00 . .
5 Co 4h 0.500000 0.365305 0.410725 -0.00 . .
6 Co 4h 0.500000 0.634695 0.589275 -0.00 . .
7 Co 4h 0.500000 0.134695 0.910725 -0.00 . .
8 Co 4h 0.500000 0.865305 0.089275 -0.00 . .
9 B 4g 0.000000 0.110875 0.045809 0.00 . .
10 B 4g 0.000000 0.889125 0.954191 0.00 . .
11 B 4g 0.000000 0.389125 0.545809 0.00 . .
12 B 4g 0.000000 0.610875 0.454191 0.00 . .
13 B 4g 0.000000 0.139141 0.467701 -0.00 . .
14 B 4g 0.000000 0.860859 0.532299 -0.00 . .
15 B 4g 0.000000 0.360859 0.967701 -0.00 . .
16 B 4g 0.000000 0.639141 0.032299 -0.00 . .
17 B 4g 0.000000 0.023285 0.190817 -0.00 . .
18 B 4g 0.000000 0.976715 0.809183 -0.00 . .
19 B 4g 0.000000 0.476715 0.690817 -0.00 . .
20 B 4g 0.000000 0.523285 0.309183 -0.00 . .
21 B 4g 0.000000 0.218738 0.315486 0.00 . .
22 B 4g 0.000000 0.781262 0.684514 0.00 . .
23 B 4g 0.000000 0.281262 0.815486 0.00 . .
24 B 4g 0.000000 0.718738 0.184514 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 3.09 .
1 Y 4h 3 Y 4h 3.28 .
1 Y 4h 4 Y 4h 5.75 .
1 Y 4h 5 Co 4h 0.89 .
1 Y 4h 6 Co 4h 3.35 .
1 Y 4h 7 Co 4h 2.84 .
1 Y 4h 8 Co 4h 5.63 .
1 Y 4h 9 B 4g 4.22 .
1 Y 4h 10 B 4g 6.30 .
1 Y 4h 11 B 4g 3.25 .
1 Y 4h 12 B 4g 4.15 .
1 Y 4h 13 B 4g 4.12 .
1 Y 4h 14 B 4g 6.45 .
1 Y 4h 15 B 4g 3.02 .
1 Y 4h 16 B 4g 4.26 .
1 Y 4h 17 B 4g 4.97 .
1 Y 4h 18 B 4g 5.53 .
1 Y 4h 19 B 4g 3.54 .
1 Y 4h 20 B 4g 3.46 .
1 Y 4h 21 B 4g 3.48 .
1 Y 4h 22 B 4g 5.75 .
1 Y 4h 23 B 4g 3.33 .
1 Y 4h 24 B 4g 4.94 .
2 Y 4h 3 Y 4h 5.75 .
2 Y 4h 4 Y 4h 3.28 .
2 Y 4h 5 Co 4h 3.35 .
2 Y 4h 6 Co 4h 0.89 .
2 Y 4h 7 Co 4h 5.63 .
2 Y 4h 8 Co 4h 2.84 .
2 Y 4h 9 B 4g 6.30 .
2 Y 4h 10 B 4g 4.22 .
2 Y 4h 11 B 4g 4.15 .
2 Y 4h 12 B 4g 3.25 .
2 Y 4h 13 B 4g 6.45 .
2 Y 4h 14 B 4g 4.12 .
2 Y 4h 15 B 4g 4.26 .
2 Y 4h 16 B 4g 3.02 .
2 Y 4h 17 B 4g 5.53 .
2 Y 4h 18 B 4g 4.97 .
2 Y 4h 19 B 4g 3.46 .
2 Y 4h 20 B 4g 3.54 .
2 Y 4h 21 B 4g 5.75 .
2 Y 4h 22 B 4g 3.48 .
2 Y 4h 23 B 4g 4.94 .
2 Y 4h 24 B 4g 3.33 .
3 Y 4h 4 Y 4h 3.09 .
3 Y 4h 5 Co 4h 2.84 .
3 Y 4h 6 Co 4h 5.63 .
3 Y 4h 7 Co 4h 0.89 .
3 Y 4h 8 Co 4h 3.35 .
3 Y 4h 9 B 4g 3.25 .
3 Y 4h 10 B 4g 4.15 .
3 Y 4h 11 B 4g 4.22 .
3 Y 4h 12 B 4g 6.30 .
3 Y 4h 13 B 4g 3.02 .
3 Y 4h 14 B 4g 4.26 .
3 Y 4h 15 B 4g 4.12 .
3 Y 4h 16 B 4g 6.45 .
3 Y 4h 17 B 4g 3.54 .
3 Y 4h 18 B 4g 3.46 .
3 Y 4h 19 B 4g 4.97 .
3 Y 4h 20 B 4g 5.53 .
3 Y 4h 21 B 4g 3.33 .
3 Y 4h 22 B 4g 4.94 .
3 Y 4h 23 B 4g 3.48 .
3 Y 4h 24 B 4g 5.75 .
4 Y 4h 5 Co 4h 5.63 .
4 Y 4h 6 Co 4h 2.84 .
4 Y 4h 7 Co 4h 3.35 .
4 Y 4h 8 Co 4h 0.89 .
4 Y 4h 9 B 4g 4.15 .
4 Y 4h 10 B 4g 3.25 .
4 Y 4h 11 B 4g 6.30 .
4 Y 4h 12 B 4g 4.22 .
4 Y 4h 13 B 4g 4.26 .
4 Y 4h 14 B 4g 3.02 .
4 Y 4h 15 B 4g 6.45 .
4 Y 4h 16 B 4g 4.12 .
4 Y 4h 17 B 4g 3.46 .
4 Y 4h 18 B 4g 3.54 .
4 Y 4h 19 B 4g 5.53 .
4 Y 4h 20 B 4g 4.97 .
4 Y 4h 21 B 4g 4.94 .
4 Y 4h 22 B 4g 3.33 .
4 Y 4h 23 B 4g 5.75 .
4 Y 4h 24 B 4g 3.48 .
5 Co 4h 6 Co 4h 3.14 .
5 Co 4h 7 Co 4h 3.13 .
5 Co 4h 8 Co 4h 5.82 .
5 Co 4h 9 B 4g 4.33 .
5 Co 4h 10 B 4g 6.38 .
5 Co 4h 11 B 4g 3.00 .
5 Co 4h 12 B 4g 4.08 .
5 Co 4h 13 B 4g 3.93 .
5 Co 4h 14 B 4g 6.40 .
5 Co 4h 15 B 4g 3.31 .
5 Co 4h 16 B 4g 4.49 .
5 Co 4h 17 B 4g 4.96 .
5 Co 4h 18 B 4g 5.50 .
5 Co 4h 19 B 4g 3.35 .
5 Co 4h 20 B 4g 3.48 .
5 Co 4h 21 B 4g 3.41 .
5 Co 4h 22 B 4g 5.67 .
5 Co 4h 23 B 4g 3.40 .
5 Co 4h 24 B 4g 5.06 .
6 Co 4h 7 Co 4h 5.82 .
6 Co 4h 8 Co 4h 3.13 .
6 Co 4h 9 B 4g 6.38 .
6 Co 4h 10 B 4g 4.33 .
6 Co 4h 11 B 4g 4.08 .
6 Co 4h 12 B 4g 3.00 .
6 Co 4h 13 B 4g 6.40 .
6 Co 4h 14 B 4g 3.93 .
6 Co 4h 15 B 4g 4.49 .
6 Co 4h 16 B 4g 3.31 .
6 Co 4h 17 B 4g 5.50 .
6 Co 4h 18 B 4g 4.96 .
6 Co 4h 19 B 4g 3.48 .
6 Co 4h 20 B 4g 3.35 .
6 Co 4h 21 B 4g 5.67 .
6 Co 4h 22 B 4g 3.41 .
6 Co 4h 23 B 4g 5.06 .
6 Co 4h 24 B 4g 3.40 .
7 Co 4h 8 Co 4h 3.14 .
7 Co 4h 9 B 4g 3.00 .
7 Co 4h 10 B 4g 4.08 .
7 Co 4h 11 B 4g 4.33 .
7 Co 4h 12 B 4g 6.38 .
7 Co 4h 13 B 4g 3.31 .
7 Co 4h 14 B 4g 4.49 .
7 Co 4h 15 B 4g 3.93 .
7 Co 4h 16 B 4g 6.40 .
7 Co 4h 17 B 4g 3.35 .
7 Co 4h 18 B 4g 3.48 .
7 Co 4h 19 B 4g 4.96 .
7 Co 4h 20 B 4g 5.50 .
7 Co 4h 21 B 4g 3.40 .
7 Co 4h 22 B 4g 5.06 .
7 Co 4h 23 B 4g 3.41 .
7 Co 4h 24 B 4g 5.67 .
8 Co 4h 9 B 4g 4.08 .
8 Co 4h 10 B 4g 3.00 .
8 Co 4h 11 B 4g 6.38 .
8 Co 4h 12 B 4g 4.33 .
8 Co 4h 13 B 4g 4.49 .
8 Co 4h 14 B 4g 3.31 .
8 Co 4h 15 B 4g 6.40 .
8 Co 4h 16 B 4g 3.93 .
8 Co 4h 17 B 4g 3.48 .
8 Co 4h 18 B 4g 3.35 .
8 Co 4h 19 B 4g 5.50 .
8 Co 4h 20 B 4g 4.96 .
8 Co 4h 21 B 4g 5.06 .
8 Co 4h 22 B 4g 3.40 .
8 Co 4h 23 B 4g 5.67 .
8 Co 4h 24 B 4g 3.41 .
9 B 4g 10 B 4g 2.55 .
9 B 4g 11 B 4g 3.60 .
9 B 4g 12 B 4g 5.88 .
9 B 4g 13 B 4g 1.47 .
9 B 4g 14 B 4g 3.30 .
9 B 4g 15 B 4g 2.87 .
9 B 4g 16 B 4g 5.39 .
9 B 4g 17 B 4g 1.12 .
9 B 4g 18 B 4g 1.73 .
9 B 4g 19 B 4g 4.35 .
9 B 4g 20 B 4g 4.80 .
9 B 4g 21 B 4g 1.54 .
9 B 4g 22 B 4g 3.96 .
9 B 4g 23 B 4g 2.10 .
9 B 4g 24 B 4g 4.51 .
10 B 4g 11 B 4g 5.88 .
10 B 4g 12 B 4g 3.60 .
10 B 4g 13 B 4g 3.30 .
10 B 4g 14 B 4g 1.47 .
10 B 4g 15 B 4g 5.39 .
10 B 4g 16 B 4g 2.87 .
10 B 4g 17 B 4g 1.73 .
10 B 4g 18 B 4g 1.12 .
10 B 4g 19 B 4g 4.80 .
10 B 4g 20 B 4g 4.35 .
10 B 4g 21 B 4g 3.96 .
10 B 4g 22 B 4g 1.54 .
10 B 4g 23 B 4g 4.51 .
10 B 4g 24 B 4g 2.10 .
11 B 4g 12 B 4g 2.55 .
11 B 4g 13 B 4g 2.87 .
11 B 4g 14 B 4g 5.39 .
11 B 4g 15 B 4g 1.47 .
11 B 4g 16 B 4g 3.30 .
11 B 4g 17 B 4g 4.35 .
11 B 4g 18 B 4g 4.80 .
11 B 4g 19 B 4g 1.12 .
11 B 4g 20 B 4g 1.73 .
11 B 4g 21 B 4g 2.10 .
11 B 4g 22 B 4g 4.51 .
11 B 4g 23 B 4g 1.54 .
11 B 4g 24 B 4g 3.96 .
12 B 4g 13 B 4g 5.39 .
12 B 4g 14 B 4g 2.87 .
12 B 4g 15 B 4g 3.30 .
12 B 4g 16 B 4g 1.47 .
12 B 4g 17 B 4g 4.80 .
12 B 4g 18 B 4g 4.35 .
12 B 4g 19 B 4g 1.73 .
12 B 4g 20 B 4g 1.12 .
12 B 4g 21 B 4g 4.51 .
12 B 4g 22 B 4g 2.10 .
12 B 4g 23 B 4g 3.96 .
12 B 4g 24 B 4g 1.54 .
13 B 4g 14 B 4g 3.19 .
13 B 4g 15 B 4g 3.05 .
13 B 4g 16 B 4g 5.90 .
13 B 4g 17 B 4g 1.62 .
13 B 4g 18 B 4g 2.19 .
13 B 4g 19 B 4g 3.93 .
13 B 4g 20 B 4g 4.42 .
13 B 4g 21 B 4g 1.05 .
13 B 4g 22 B 4g 4.16 .
13 B 4g 23 B 4g 2.01 .
13 B 4g 24 B 4g 4.90 .
14 B 4g 15 B 4g 5.90 .
14 B 4g 16 B 4g 3.05 .
14 B 4g 17 B 4g 2.19 .
14 B 4g 18 B 4g 1.62 .
14 B 4g 19 B 4g 4.42 .
14 B 4g 20 B 4g 3.93 .
14 B 4g 21 B 4g 4.16 .
14 B 4g 22 B 4g 1.05 .
14 B 4g 23 B 4g 4.90 .
14 B 4g 24 B 4g 2.01 .
15 B 4g 16 B 4g 3.19 .
15 B 4g 17 B 4g 3.93 .
15 B 4g 18 B 4g 4.42 .
15 B 4g 19 B 4g 1.62 .
15 B 4g 20 B 4g 2.19 .
15 B 4g 21 B 4g 2.01 .
15 B 4g 22 B 4g 4.90 .
15 B 4g 23 B 4g 1.05 .
15 B 4g 24 B 4g 4.16 .
16 B 4g 17 B 4g 4.42 .
16 B 4g 18 B 4g 3.93 .
16 B 4g 19 B 4g 2.19 .
16 B 4g 20 B 4g 1.62 .
16 B 4g 21 B 4g 4.90 .
16 B 4g 22 B 4g 2.01 .
16 B 4g 23 B 4g 4.16 .
16 B 4g 24 B 4g 1.05 .
17 B 4g 18 B 4g 1.40 .
17 B 4g 19 B 4g 5.45 .
17 B 4g 20 B 4g 5.73 .
17 B 4g 21 B 4g 2.27 .
17 B 4g 22 B 4g 3.23 .
17 B 4g 23 B 4g 3.21 .
17 B 4g 24 B 4g 3.48 .
18 B 4g 19 B 4g 5.73 .
18 B 4g 20 B 4g 5.45 .
18 B 4g 21 B 4g 3.23 .
18 B 4g 22 B 4g 2.27 .
18 B 4g 23 B 4g 3.48 .
18 B 4g 24 B 4g 3.21 .
19 B 4g 20 B 4g 1.40 .
19 B 4g 21 B 4g 3.21 .
19 B 4g 22 B 4g 3.48 .
19 B 4g 23 B 4g 2.27 .
19 B 4g 24 B 4g 3.23 .
20 B 4g 21 B 4g 3.48 .
20 B 4g 22 B 4g 3.21 .
20 B 4g 23 B 4g 3.23 .
20 B 4g 24 B 4g 2.27 .
21 B 4g 22 B 4g 5.15 .
21 B 4g 23 B 4g 1.84 .
21 B 4g 24 B 4g 5.73 .
22 B 4g 23 B 4g 5.73 .
22 B 4g 24 B 4g 1.84 .
23 B 4g 24 B 4g 5.15 .
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-1207600
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