Material:

Fe6BC

ID:

MMD-2243

Explore database:

Compounds with the same formula: Fe6BC (1 entry found)
Compounds with the same elements: Fe-B-C (3 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

26

Hermann-Mauguin

Pmc2_1

Hall

P 2c -2

Point group

mm2

Structure data:

Normalized formula

Fe6BC

The number of formula units per unit cell

2

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

6.6603

b (Å)

4.4488

c (Å)

5.2122

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

154.438

Density (g/cm3)

7.696

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-90.7 meV/atom

Formation energy above hull

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe6BC

1 entry found

Compounds with the same elements: Fe-B-C

3 entries found

Binary compounds in Fe-B system

14 entries found

Binary compounds in Fe-C system

19 entries found

Binary compounds in B-C system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

23.31 μB/cell

Averaged magnetic moment

1.46 μB/atom

Magnetic polarization, Js = μ0Ms

1.76 T (= 1400.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.17 MJ/m3 (= 0.16 meV/cell)

Magnetic anisotropy constant, Kb-c

0.40 MJ/m3 (= 0.38 meV/cell)

Magnetic anisotropy constant, Kb-a

0.23 MJ/m3 (= 0.22 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.26

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 2a 0.618311 0.522871 0.000000 2.11 . .
2 Fe 2a 0.381689 0.022871 0.000000 2.11 . .
3 Fe 2b 0.907483 0.464547 0.500000 1.99 . .
4 Fe 2b 0.092517 0.964547 0.500000 1.99 . .
5 Fe 4c 0.095385 0.679061 0.806532 1.90 . .
6 Fe 4c 0.904615 0.179061 0.193468 1.90 . .
7 Fe 4c 0.412142 0.325190 0.314846 1.80 . .
8 Fe 4c 0.587858 0.825190 0.685154 1.80 . .
9 Fe 4c 0.412142 0.325190 0.685154 1.80 . .
10 Fe 4c 0.587858 0.825190 0.314846 1.80 . .
11 Fe 4c 0.095385 0.679061 0.193468 1.90 . .
12 Fe 4c 0.904615 0.179061 0.806532 1.90 . .
13 B 2a 0.819559 0.881462 0.000000 -0.14 . .
14 B 2a 0.180441 0.381462 0.000000 -0.14 . .
15 C 2b 0.685320 0.122618 0.500000 -0.13 . .
16 C 2b 0.314680 0.622618 0.500000 -0.13 . .
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 Fe 2a 2 Fe 2a 2.73 .
1 Fe 2a 3 Fe 2b 3.25 .
1 Fe 2a 4 Fe 2b 4.54 .
1 Fe 2a 5 Fe 4c 3.41 .
1 Fe 2a 6 Fe 4c 2.64 .
1 Fe 2a 7 Fe 4c 2.31 .
1 Fe 2a 8 Fe 4c 2.13 .
1 Fe 2a 9 Fe 4c 2.31 .
1 Fe 2a 10 Fe 4c 2.13 .
1 Fe 2a 11 Fe 4c 3.41 .
1 Fe 2a 12 Fe 4c 2.64 .
1 Fe 2a 13 B 2a 2.08 .
1 Fe 2a 14 B 2a 2.98 .
1 Fe 2a 15 C 2b 3.19 .
1 Fe 2a 16 C 2b 3.33 .
2 Fe 2a 3 Fe 2b 4.54 .
2 Fe 2a 4 Fe 2b 3.25 .
2 Fe 2a 5 Fe 4c 2.64 .
2 Fe 2a 6 Fe 4c 3.41 .
2 Fe 2a 7 Fe 4c 2.13 .
2 Fe 2a 8 Fe 4c 2.31 .
2 Fe 2a 9 Fe 4c 2.13 .
2 Fe 2a 10 Fe 4c 2.31 .
2 Fe 2a 11 Fe 4c 2.64 .
2 Fe 2a 12 Fe 4c 3.41 .
2 Fe 2a 13 B 2a 2.98 .
2 Fe 2a 14 B 2a 2.08 .
2 Fe 2a 15 C 2b 3.33 .
2 Fe 2a 16 C 2b 3.19 .
3 Fe 2b 4 Fe 2b 2.54 .
3 Fe 2b 5 Fe 4c 2.24 .
3 Fe 2b 6 Fe 4c 2.04 .
3 Fe 2b 7 Fe 4c 3.49 .
3 Fe 2b 8 Fe 4c 2.84 .
3 Fe 2b 9 Fe 4c 3.49 .
3 Fe 2b 10 Fe 4c 2.84 .
3 Fe 2b 11 Fe 4c 2.24 .
3 Fe 2b 12 Fe 4c 2.04 .
3 Fe 2b 13 B 2a 3.25 .
3 Fe 2b 14 B 2a 3.20 .
3 Fe 2b 15 C 2b 2.12 .
3 Fe 2b 16 C 2b 2.80 .
4 Fe 2b 5 Fe 4c 2.04 .
4 Fe 2b 6 Fe 4c 2.24 .
4 Fe 2b 7 Fe 4c 2.84 .
4 Fe 2b 8 Fe 4c 3.49 .
4 Fe 2b 9 Fe 4c 2.84 .
4 Fe 2b 10 Fe 4c 3.49 .
4 Fe 2b 11 Fe 4c 2.04 .
4 Fe 2b 12 Fe 4c 2.24 .
4 Fe 2b 13 B 2a 3.20 .
4 Fe 2b 14 B 2a 3.25 .
4 Fe 2b 15 C 2b 2.80 .
4 Fe 2b 16 C 2b 2.12 .
5 Fe 4c 6 Fe 4c 3.26 .
5 Fe 4c 7 Fe 4c 3.67 .
5 Fe 4c 8 Fe 4c 3.40 .
5 Fe 4c 9 Fe 4c 2.71 .
5 Fe 4c 10 Fe 4c 4.21 .
5 Fe 4c 11 Fe 4c 2.02 .
5 Fe 4c 12 Fe 4c 2.56 .
5 Fe 4c 13 B 2a 2.28 .
5 Fe 4c 14 B 2a 1.76 .
5 Fe 4c 15 C 2b 3.73 .
5 Fe 4c 16 C 2b 2.18 .
6 Fe 4c 7 Fe 4c 3.40 .
6 Fe 4c 8 Fe 4c 3.67 .
6 Fe 4c 9 Fe 4c 4.21 .
6 Fe 4c 10 Fe 4c 2.71 .
6 Fe 4c 11 Fe 4c 2.56 .
6 Fe 4c 12 Fe 4c 2.02 .
6 Fe 4c 13 B 2a 1.76 .
6 Fe 4c 14 B 2a 2.28 .
6 Fe 4c 15 C 2b 2.18 .
6 Fe 4c 16 C 2b 3.73 .
7 Fe 4c 8 Fe 4c 3.17 .
7 Fe 4c 9 Fe 4c 1.93 .
7 Fe 4c 10 Fe 4c 2.51 .
7 Fe 4c 11 Fe 4c 2.71 .
7 Fe 4c 12 Fe 4c 4.21 .
7 Fe 4c 13 B 2a 3.74 .
7 Fe 4c 14 B 2a 2.27 .
7 Fe 4c 15 C 2b 2.25 .
7 Fe 4c 16 C 2b 1.76 .
8 Fe 4c 9 Fe 4c 2.51 .
8 Fe 4c 10 Fe 4c 1.93 .
8 Fe 4c 11 Fe 4c 4.21 .
8 Fe 4c 12 Fe 4c 2.71 .
8 Fe 4c 13 B 2a 2.27 .
8 Fe 4c 14 B 2a 3.74 .
8 Fe 4c 15 C 2b 1.76 .
8 Fe 4c 16 C 2b 2.25 .
9 Fe 4c 10 Fe 4c 3.17 .
9 Fe 4c 11 Fe 4c 3.67 .
9 Fe 4c 12 Fe 4c 3.40 .
9 Fe 4c 13 B 2a 3.74 .
9 Fe 4c 14 B 2a 2.27 .
9 Fe 4c 15 C 2b 2.25 .
9 Fe 4c 16 C 2b 1.76 .
10 Fe 4c 11 Fe 4c 3.40 .
10 Fe 4c 12 Fe 4c 3.67 .
10 Fe 4c 13 B 2a 2.27 .
10 Fe 4c 14 B 2a 3.74 .
10 Fe 4c 15 C 2b 1.76 .
10 Fe 4c 16 C 2b 2.25 .
11 Fe 4c 12 Fe 4c 3.26 .
11 Fe 4c 13 B 2a 2.28 .
11 Fe 4c 14 B 2a 1.76 .
11 Fe 4c 15 C 2b 3.73 .
11 Fe 4c 16 C 2b 2.18 .
12 Fe 4c 13 B 2a 1.76 .
12 Fe 4c 14 B 2a 2.28 .
12 Fe 4c 15 C 2b 2.18 .
12 Fe 4c 16 C 2b 3.73 .
13 B 2a 14 B 2a 3.27 .
13 B 2a 15 C 2b 2.96 .
13 B 2a 16 C 2b 4.36 .
14 B 2a 15 C 2b 4.36 .
14 B 2a 16 C 2b 2.96 .
15 C 2b 16 C 2b 3.32 .
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:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (14, 12, 10) 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-1225026
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