Material:

Y(FeB)2

ID:

MMD-2145

Explore database:

Compounds with the same formula: Y(FeB)2 (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

tetragonal

Space group number

139

Hermann-Mauguin

I4/mmm

Hall

-I 4 2

Point group

4/mmm

Structure data:

Normalized formula

Y(FeB)2

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)

3.6243

b (Å)

3.6243

c (Å)

9.4151

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

123.672

Density (g/cm3)

5.967

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-450.8 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: Y(FeB)2

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

Ferromagnetic

Total magnetic moment

2.53 μB/cell

Averaged magnetic moment

0.25 μB/atom

Magnetic polarization, Js = μ0Ms

0.24 T (= 191.0 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 2a 0.000000 0.000000 0.000000 -0.01 . .
2 Y 2a 0.500000 0.500000 0.500000 -0.01 . .
3 Fe 4d 0.500000 0.000000 0.750000 0.65 . .
4 Fe 4d 0.000000 0.500000 0.750000 0.65 . .
5 Fe 4d 0.000000 0.500000 0.250000 0.65 . .
6 Fe 4d 0.500000 0.000000 0.250000 0.65 . .
7 B 4e 0.000000 0.000000 0.661311 -0.04 . .
8 B 4e 0.500000 0.500000 0.838689 -0.04 . .
9 B 4e 0.500000 0.500000 0.161311 -0.04 . .
10 B 4e 0.000000 0.000000 0.338689 -0.04 . .
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 2a 2 Y 2a 5.36 .
1 Y 2a 3 Fe 4d 2.97 .
1 Y 2a 4 Fe 4d 2.97 .
1 Y 2a 5 Fe 4d 2.97 .
1 Y 2a 6 Fe 4d 2.97 .
1 Y 2a 7 B 4e 3.19 .
1 Y 2a 8 B 4e 2.98 .
1 Y 2a 9 B 4e 2.98 .
1 Y 2a 10 B 4e 3.19 .
2 Y 2a 3 Fe 4d 2.97 .
2 Y 2a 4 Fe 4d 2.97 .
2 Y 2a 5 Fe 4d 2.97 .
2 Y 2a 6 Fe 4d 2.97 .
2 Y 2a 7 B 4e 2.98 .
2 Y 2a 8 B 4e 3.19 .
2 Y 2a 9 B 4e 3.19 .
2 Y 2a 10 B 4e 2.98 .
3 Fe 4d 4 Fe 4d 2.56 .
3 Fe 4d 5 Fe 4d 5.36 .
3 Fe 4d 6 Fe 4d 4.71 .
3 Fe 4d 7 B 4e 2.00 .
3 Fe 4d 8 B 4e 2.00 .
3 Fe 4d 9 B 4e 4.28 .
3 Fe 4d 10 B 4e 4.28 .
4 Fe 4d 5 Fe 4d 4.71 .
4 Fe 4d 6 Fe 4d 5.36 .
4 Fe 4d 7 B 4e 2.00 .
4 Fe 4d 8 B 4e 2.00 .
4 Fe 4d 9 B 4e 4.28 .
4 Fe 4d 10 B 4e 4.28 .
5 Fe 4d 6 Fe 4d 2.56 .
5 Fe 4d 7 B 4e 4.28 .
5 Fe 4d 8 B 4e 4.28 .
5 Fe 4d 9 B 4e 2.00 .
5 Fe 4d 10 B 4e 2.00 .
6 Fe 4d 7 B 4e 4.28 .
6 Fe 4d 8 B 4e 4.28 .
6 Fe 4d 9 B 4e 2.00 .
6 Fe 4d 10 B 4e 2.00 .
7 B 4e 8 B 4e 3.06 .
7 B 4e 9 B 4e 5.36 .
7 B 4e 10 B 4e 3.04 .
8 B 4e 9 B 4e 3.04 .
8 B 4e 10 B 4e 5.36 .
9 B 4e 10 B 4e 3.06 .
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-12077
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