Material:

YMnB4

ID:

MMD-2828

Explore database:

Compounds with the same formula: YMnB4 (1 entry found)
Compounds with the same elements: Y-Mn-B (2 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

YMnB4

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)

5.9207

b (Å)

11.4491

c (Å)

3.4143

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

231.440

Density (g/cm3)

5.369

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-656.0 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: YMnB4

1 entry found

Compounds with the same elements: Y-Mn-B

2 entries found

Binary compounds in Y-Mn system

3 entries found

Binary compounds in Y-B system

No entries found

Binary compounds in Mn-B system

9 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.73 μB/cell

Averaged magnetic moment

0.16 μB/atom

Magnetic polarization, Js = μ0Ms

0.19 T (= 151.2 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 Y 4g 0.000000 0.626349 0.349413 -0.01 . .
2 Y 4g 0.000000 0.373651 0.650587 -0.01 . .
3 Y 4g 0.000000 0.126349 0.150587 -0.01 . .
4 Y 4g 0.000000 0.873651 0.849413 -0.01 . .
5 Mn 4g 0.000000 0.627882 0.083780 0.95 . .
6 Mn 4g 0.000000 0.372118 0.916220 0.95 . .
7 Mn 4g 0.000000 0.127882 0.416220 0.95 . .
8 Mn 4g 0.000000 0.872118 0.583780 0.95 . .
9 B 4h 0.500000 0.781476 0.183717 -0.01 . .
10 B 4h 0.500000 0.218524 0.816283 -0.01 . .
11 B 4h 0.500000 0.281476 0.316283 -0.01 . .
12 B 4h 0.500000 0.718524 0.683717 -0.01 . .
13 B 4h 0.500000 0.862048 0.032224 -0.00 . .
14 B 4h 0.500000 0.137952 0.967776 -0.00 . .
15 B 4h 0.500000 0.362048 0.467776 -0.00 . .
16 B 4h 0.500000 0.637952 0.532224 -0.00 . .
17 B 4h 0.500000 0.888115 0.453913 -0.01 . .
18 B 4h 0.500000 0.111885 0.546087 -0.01 . .
19 B 4h 0.500000 0.388115 0.046087 -0.01 . .
20 B 4h 0.500000 0.611885 0.953913 -0.01 . .
21 B 4h 0.500000 0.975811 0.309325 -0.01 . .
22 B 4h 0.500000 0.024189 0.690675 -0.01 . .
23 B 4h 0.500000 0.475811 0.190675 -0.01 . .
24 B 4h 0.500000 0.524189 0.809325 -0.01 . .
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 4g 2 Y 4g 3.07 .
1 Y 4g 3 Y 4g 5.76 .
1 Y 4g 4 Y 4g 3.31 .
1 Y 4g 5 Mn 4g 0.91 .
1 Y 4g 6 Mn 4g 3.26 .
1 Y 4g 7 Mn 4g 5.71 .
1 Y 4g 8 Mn 4g 2.93 .
1 Y 4g 9 B 4h 3.50 .
1 Y 4g 10 B 4h 5.75 .
1 Y 4g 11 B 4h 4.94 .
1 Y 4g 12 B 4h 3.34 .
1 Y 4g 13 B 4h 4.15 .
1 Y 4g 14 B 4h 6.46 .
1 Y 4g 15 B 4h 4.25 .
1 Y 4g 16 B 4h 3.03 .
1 Y 4g 17 B 4h 4.23 .
1 Y 4g 18 B 4h 6.33 .
1 Y 4g 19 B 4h 4.16 .
1 Y 4g 20 B 4h 3.26 .
1 Y 4g 21 B 4h 4.98 .
1 Y 4g 22 B 4h 5.56 .
1 Y 4g 23 B 4h 3.47 .
1 Y 4g 24 B 4h 3.55 .
2 Y 4g 3 Y 4g 3.31 .
2 Y 4g 4 Y 4g 5.76 .
2 Y 4g 5 Mn 4g 3.26 .
2 Y 4g 6 Mn 4g 0.91 .
2 Y 4g 7 Mn 4g 2.93 .
2 Y 4g 8 Mn 4g 5.71 .
2 Y 4g 9 B 4h 5.75 .
2 Y 4g 10 B 4h 3.50 .
2 Y 4g 11 B 4h 3.34 .
2 Y 4g 12 B 4h 4.94 .
2 Y 4g 13 B 4h 6.46 .
2 Y 4g 14 B 4h 4.15 .
2 Y 4g 15 B 4h 3.03 .
2 Y 4g 16 B 4h 4.25 .
2 Y 4g 17 B 4h 6.33 .
2 Y 4g 18 B 4h 4.23 .
2 Y 4g 19 B 4h 3.26 .
2 Y 4g 20 B 4h 4.16 .
2 Y 4g 21 B 4h 5.56 .
2 Y 4g 22 B 4h 4.98 .
2 Y 4g 23 B 4h 3.55 .
2 Y 4g 24 B 4h 3.47 .
3 Y 4g 4 Y 4g 3.07 .
3 Y 4g 5 Mn 4g 5.71 .
3 Y 4g 6 Mn 4g 2.93 .
3 Y 4g 7 Mn 4g 0.91 .
3 Y 4g 8 Mn 4g 3.26 .
3 Y 4g 9 B 4h 4.94 .
3 Y 4g 10 B 4h 3.34 .
3 Y 4g 11 B 4h 3.50 .
3 Y 4g 12 B 4h 5.75 .
3 Y 4g 13 B 4h 4.25 .
3 Y 4g 14 B 4h 3.03 .
3 Y 4g 15 B 4h 4.15 .
3 Y 4g 16 B 4h 6.46 .
3 Y 4g 17 B 4h 4.16 .
3 Y 4g 18 B 4h 3.26 .
3 Y 4g 19 B 4h 4.23 .
3 Y 4g 20 B 4h 6.33 .
3 Y 4g 21 B 4h 3.47 .
3 Y 4g 22 B 4h 3.55 .
3 Y 4g 23 B 4h 4.98 .
3 Y 4g 24 B 4h 5.56 .
4 Y 4g 5 Mn 4g 2.93 .
4 Y 4g 6 Mn 4g 5.71 .
4 Y 4g 7 Mn 4g 3.26 .
4 Y 4g 8 Mn 4g 0.91 .
4 Y 4g 9 B 4h 3.34 .
4 Y 4g 10 B 4h 4.94 .
4 Y 4g 11 B 4h 5.75 .
4 Y 4g 12 B 4h 3.50 .
4 Y 4g 13 B 4h 3.03 .
4 Y 4g 14 B 4h 4.25 .
4 Y 4g 15 B 4h 6.46 .
4 Y 4g 16 B 4h 4.15 .
4 Y 4g 17 B 4h 3.26 .
4 Y 4g 18 B 4h 4.16 .
4 Y 4g 19 B 4h 6.33 .
4 Y 4g 20 B 4h 4.23 .
4 Y 4g 21 B 4h 3.55 .
4 Y 4g 22 B 4h 3.47 .
4 Y 4g 23 B 4h 5.56 .
4 Y 4g 24 B 4h 4.98 .
5 Mn 4g 6 Mn 4g 2.98 .
5 Mn 4g 7 Mn 4g 5.84 .
5 Mn 4g 8 Mn 4g 3.28 .
5 Mn 4g 9 B 4h 3.46 .
5 Mn 4g 10 B 4h 5.62 .
5 Mn 4g 11 B 4h 5.01 .
5 Mn 4g 12 B 4h 3.42 .
5 Mn 4g 13 B 4h 4.00 .
5 Mn 4g 14 B 4h 6.35 .
5 Mn 4g 15 B 4h 4.44 .
5 Mn 4g 16 B 4h 3.33 .
5 Mn 4g 17 B 4h 4.39 .
5 Mn 4g 18 B 4h 6.48 .
5 Mn 4g 19 B 4h 4.04 .
5 Mn 4g 20 B 4h 3.00 .
5 Mn 4g 21 B 4h 5.02 .
5 Mn 4g 22 B 4h 5.58 .
5 Mn 4g 23 B 4h 3.45 .
5 Mn 4g 24 B 4h 3.32 .
6 Mn 4g 7 Mn 4g 3.28 .
6 Mn 4g 8 Mn 4g 5.84 .
6 Mn 4g 9 B 4h 5.62 .
6 Mn 4g 10 B 4h 3.46 .
6 Mn 4g 11 B 4h 3.42 .
6 Mn 4g 12 B 4h 5.01 .
6 Mn 4g 13 B 4h 6.35 .
6 Mn 4g 14 B 4h 4.00 .
6 Mn 4g 15 B 4h 3.33 .
6 Mn 4g 16 B 4h 4.44 .
6 Mn 4g 17 B 4h 6.48 .
6 Mn 4g 18 B 4h 4.39 .
6 Mn 4g 19 B 4h 3.00 .
6 Mn 4g 20 B 4h 4.04 .
6 Mn 4g 21 B 4h 5.58 .
6 Mn 4g 22 B 4h 5.02 .
6 Mn 4g 23 B 4h 3.32 .
6 Mn 4g 24 B 4h 3.45 .
7 Mn 4g 8 Mn 4g 2.98 .
7 Mn 4g 9 B 4h 5.01 .
7 Mn 4g 10 B 4h 3.42 .
7 Mn 4g 11 B 4h 3.46 .
7 Mn 4g 12 B 4h 5.62 .
7 Mn 4g 13 B 4h 4.44 .
7 Mn 4g 14 B 4h 3.33 .
7 Mn 4g 15 B 4h 4.00 .
7 Mn 4g 16 B 4h 6.35 .
7 Mn 4g 17 B 4h 4.04 .
7 Mn 4g 18 B 4h 3.00 .
7 Mn 4g 19 B 4h 4.39 .
7 Mn 4g 20 B 4h 6.48 .
7 Mn 4g 21 B 4h 3.45 .
7 Mn 4g 22 B 4h 3.32 .
7 Mn 4g 23 B 4h 5.02 .
7 Mn 4g 24 B 4h 5.58 .
8 Mn 4g 9 B 4h 3.42 .
8 Mn 4g 10 B 4h 5.01 .
8 Mn 4g 11 B 4h 5.62 .
8 Mn 4g 12 B 4h 3.46 .
8 Mn 4g 13 B 4h 3.33 .
8 Mn 4g 14 B 4h 4.44 .
8 Mn 4g 15 B 4h 6.35 .
8 Mn 4g 16 B 4h 4.00 .
8 Mn 4g 17 B 4h 3.00 .
8 Mn 4g 18 B 4h 4.04 .
8 Mn 4g 19 B 4h 6.48 .
8 Mn 4g 20 B 4h 4.39 .
8 Mn 4g 21 B 4h 3.32 .
8 Mn 4g 22 B 4h 3.45 .
8 Mn 4g 23 B 4h 5.58 .
8 Mn 4g 24 B 4h 5.02 .
9 B 4h 10 B 4h 5.16 .
9 B 4h 11 B 4h 5.74 .
9 B 4h 12 B 4h 1.85 .
9 B 4h 13 B 4h 1.06 .
9 B 4h 14 B 4h 4.15 .
9 B 4h 15 B 4h 4.90 .
9 B 4h 16 B 4h 2.03 .
9 B 4h 17 B 4h 1.53 .
9 B 4h 18 B 4h 3.98 .
9 B 4h 19 B 4h 4.53 .
9 B 4h 20 B 4h 2.09 .
9 B 4h 21 B 4h 2.27 .
9 B 4h 22 B 4h 3.25 .
9 B 4h 23 B 4h 3.50 .
9 B 4h 24 B 4h 3.21 .
10 B 4h 11 B 4h 1.85 .
10 B 4h 12 B 4h 5.74 .
10 B 4h 13 B 4h 4.15 .
10 B 4h 14 B 4h 1.06 .
10 B 4h 15 B 4h 2.03 .
10 B 4h 16 B 4h 4.90 .
10 B 4h 17 B 4h 3.98 .
10 B 4h 18 B 4h 1.53 .
10 B 4h 19 B 4h 2.09 .
10 B 4h 20 B 4h 4.53 .
10 B 4h 21 B 4h 3.25 .
10 B 4h 22 B 4h 2.27 .
10 B 4h 23 B 4h 3.21 .
10 B 4h 24 B 4h 3.50 .
11 B 4h 12 B 4h 5.16 .
11 B 4h 13 B 4h 4.90 .
11 B 4h 14 B 4h 2.03 .
11 B 4h 15 B 4h 1.06 .
11 B 4h 16 B 4h 4.15 .
11 B 4h 17 B 4h 4.53 .
11 B 4h 18 B 4h 2.09 .
11 B 4h 19 B 4h 1.53 .
11 B 4h 20 B 4h 3.98 .
11 B 4h 21 B 4h 3.50 .
11 B 4h 22 B 4h 3.21 .
11 B 4h 23 B 4h 2.27 .
11 B 4h 24 B 4h 3.25 .
12 B 4h 13 B 4h 2.03 .
12 B 4h 14 B 4h 4.90 .
12 B 4h 15 B 4h 4.15 .
12 B 4h 16 B 4h 1.06 .
12 B 4h 17 B 4h 2.09 .
12 B 4h 18 B 4h 4.53 .
12 B 4h 19 B 4h 3.98 .
12 B 4h 20 B 4h 1.53 .
12 B 4h 21 B 4h 3.21 .
12 B 4h 22 B 4h 3.50 .
12 B 4h 23 B 4h 3.25 .
12 B 4h 24 B 4h 2.27 .
13 B 4h 14 B 4h 3.17 .
13 B 4h 15 B 4h 5.91 .
13 B 4h 16 B 4h 3.08 .
13 B 4h 17 B 4h 1.47 .
13 B 4h 18 B 4h 3.31 .
13 B 4h 19 B 4h 5.43 .
13 B 4h 20 B 4h 2.88 .
13 B 4h 21 B 4h 1.61 .
13 B 4h 22 B 4h 2.19 .
13 B 4h 23 B 4h 4.46 .
13 B 4h 24 B 4h 3.94 .
14 B 4h 15 B 4h 3.08 .
14 B 4h 16 B 4h 5.91 .
14 B 4h 17 B 4h 3.31 .
14 B 4h 18 B 4h 1.47 .
14 B 4h 19 B 4h 2.88 .
14 B 4h 20 B 4h 5.43 .
14 B 4h 21 B 4h 2.19 .
14 B 4h 22 B 4h 1.61 .
14 B 4h 23 B 4h 3.94 .
14 B 4h 24 B 4h 4.46 .
15 B 4h 16 B 4h 3.17 .
15 B 4h 17 B 4h 5.43 .
15 B 4h 18 B 4h 2.88 .
15 B 4h 19 B 4h 1.47 .
15 B 4h 20 B 4h 3.31 .
15 B 4h 21 B 4h 4.46 .
15 B 4h 22 B 4h 3.94 .
15 B 4h 23 B 4h 1.61 .
15 B 4h 24 B 4h 2.19 .
16 B 4h 17 B 4h 2.88 .
16 B 4h 18 B 4h 5.43 .
16 B 4h 19 B 4h 3.31 .
16 B 4h 20 B 4h 1.47 .
16 B 4h 21 B 4h 3.94 .
16 B 4h 22 B 4h 4.46 .
16 B 4h 23 B 4h 2.19 .
16 B 4h 24 B 4h 1.61 .
17 B 4h 18 B 4h 2.58 .
17 B 4h 19 B 4h 5.89 .
17 B 4h 20 B 4h 3.59 .
17 B 4h 21 B 4h 1.12 .
17 B 4h 22 B 4h 1.76 .
17 B 4h 23 B 4h 4.81 .
17 B 4h 24 B 4h 4.34 .
18 B 4h 19 B 4h 3.59 .
18 B 4h 20 B 4h 5.89 .
18 B 4h 21 B 4h 1.76 .
18 B 4h 22 B 4h 1.12 .
18 B 4h 23 B 4h 4.34 .
18 B 4h 24 B 4h 4.81 .
19 B 4h 20 B 4h 2.58 .
19 B 4h 21 B 4h 4.81 .
19 B 4h 22 B 4h 4.34 .
19 B 4h 23 B 4h 1.12 .
19 B 4h 24 B 4h 1.76 .
20 B 4h 21 B 4h 4.34 .
20 B 4h 22 B 4h 4.81 .
20 B 4h 23 B 4h 1.76 .
20 B 4h 24 B 4h 1.12 .
21 B 4h 22 B 4h 1.41 .
21 B 4h 23 B 4h 5.74 .
21 B 4h 24 B 4h 5.45 .
22 B 4h 23 B 4h 5.45 .
22 B 4h 24 B 4h 5.74 .
23 B 4h 24 B 4h 1.41 .
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-1191988
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