Material:

Fe3SiN4

ID:

MMD-2298

Explore database:

Compounds with the same formula: Fe3SiN4 (2 entries found)
Compounds with the same elements: Fe-Si-N (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

31

Hermann-Mauguin

Pmn2_1

Hall

P 2ac -2

Point group

mm2

Structure data:

Normalized formula

Fe3SiN4

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)

6.2283

b (Å)

4.7674

c (Å)

5.9747

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

177.403

Density (g/cm3)

4.711

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-64.6 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: Fe3SiN4

2 entries found

Compounds with the same elements: Fe-Si-N

6 entries found

Binary compounds in Fe-Si system

47 entries found

Binary compounds in Fe-N system

38 entries found

Binary compounds in Si-N system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.52 μB/cell

Averaged magnetic moment

0.22 μB/atom

Magnetic polarization, Js = μ0Ms

0.23 T (= 183.0 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 Fe 4b 0.658927 0.287800 0.759765 0.54 . .
2 Fe 4b 0.658927 0.287800 0.240235 0.54 . .
3 Fe 4b 0.341073 0.787800 0.740235 0.54 . .
4 Fe 4b 0.341073 0.787800 0.259765 0.54 . .
5 Fe 2a 0.819092 0.001153 0.500000 0.44 . .
6 Fe 2a 0.180908 0.501153 0.000000 0.44 . .
7 Si 2a 0.855152 0.985100 0.000000 0.00 . .
8 Si 2a 0.144848 0.485100 0.500000 0.00 . .
9 N 4b 0.349975 0.464163 0.730316 -0.00 . .
10 N 4b 0.349975 0.464163 0.269684 -0.00 . .
11 N 4b 0.650025 0.964163 0.769684 -0.00 . .
12 N 4b 0.650025 0.964163 0.230316 -0.00 . .
13 N 2a 0.852670 0.316967 0.500000 -0.00 . .
14 N 2a 0.147330 0.816967 0.000000 -0.00 . .
15 N 2a 0.089808 0.777852 0.500000 -0.01 . .
16 N 2a 0.910192 0.277852 0.000000 -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 Fe 4b 2 Fe 4b 2.87 .
1 Fe 4b 3 Fe 4b 3.10 .
1 Fe 4b 4 Fe 4b 4.30 .
1 Fe 4b 5 Fe 2a 2.30 .
1 Fe 4b 6 Fe 2a 3.46 .
1 Fe 4b 7 Si 2a 2.37 .
1 Fe 4b 8 Si 2a 3.53 .
1 Fe 4b 9 N 4b 2.11 .
1 Fe 4b 10 N 4b 3.60 .
1 Fe 4b 11 N 4b 1.55 .
1 Fe 4b 12 N 4b 3.21 .
1 Fe 4b 13 N 2a 1.97 .
1 Fe 4b 14 N 2a 4.04 .
1 Fe 4b 15 N 2a 3.88 .
1 Fe 4b 16 N 2a 2.12 .
2 Fe 4b 3 Fe 4b 4.30 .
2 Fe 4b 4 Fe 4b 3.10 .
2 Fe 4b 5 Fe 2a 2.30 .
2 Fe 4b 6 Fe 2a 3.46 .
2 Fe 4b 7 Si 2a 2.37 .
2 Fe 4b 8 Si 2a 3.53 .
2 Fe 4b 9 N 4b 3.60 .
2 Fe 4b 10 N 4b 2.11 .
2 Fe 4b 11 N 4b 3.21 .
2 Fe 4b 12 N 4b 1.55 .
2 Fe 4b 13 N 2a 1.97 .
2 Fe 4b 14 N 2a 4.04 .
2 Fe 4b 15 N 2a 3.88 .
2 Fe 4b 16 N 2a 2.12 .
3 Fe 4b 4 Fe 4b 2.87 .
3 Fe 4b 5 Fe 2a 3.46 .
3 Fe 4b 6 Fe 2a 2.30 .
3 Fe 4b 7 Si 2a 3.53 .
3 Fe 4b 8 Si 2a 2.37 .
3 Fe 4b 9 N 4b 1.55 .
3 Fe 4b 10 N 4b 3.21 .
3 Fe 4b 11 N 4b 2.11 .
3 Fe 4b 12 N 4b 3.60 .
3 Fe 4b 13 N 2a 4.04 .
3 Fe 4b 14 N 2a 1.97 .
3 Fe 4b 15 N 2a 2.12 .
3 Fe 4b 16 N 2a 3.88 .
4 Fe 4b 5 Fe 2a 3.46 .
4 Fe 4b 6 Fe 2a 2.30 .
4 Fe 4b 7 Si 2a 3.53 .
4 Fe 4b 8 Si 2a 2.37 .
4 Fe 4b 9 N 4b 3.21 .
4 Fe 4b 10 N 4b 1.55 .
4 Fe 4b 11 N 4b 3.60 .
4 Fe 4b 12 N 4b 2.11 .
4 Fe 4b 13 N 2a 4.04 .
4 Fe 4b 14 N 2a 1.97 .
4 Fe 4b 15 N 2a 2.12 .
4 Fe 4b 16 N 2a 3.88 .
5 Fe 2a 6 Fe 2a 4.44 .
5 Fe 2a 7 Si 2a 3.00 .
5 Fe 2a 8 Si 2a 3.07 .
5 Fe 2a 9 N 4b 3.91 .
5 Fe 2a 10 N 4b 3.91 .
5 Fe 2a 11 N 4b 1.93 .
5 Fe 2a 12 N 4b 1.93 .
5 Fe 2a 13 N 2a 1.52 .
5 Fe 2a 14 N 2a 3.72 .
5 Fe 2a 15 N 2a 1.99 .
5 Fe 2a 16 N 2a 3.31 .
6 Fe 2a 7 Si 2a 3.07 .
6 Fe 2a 8 Si 2a 3.00 .
6 Fe 2a 9 N 4b 1.93 .
6 Fe 2a 10 N 4b 1.93 .
6 Fe 2a 11 N 4b 3.91 .
6 Fe 2a 12 N 4b 3.91 .
6 Fe 2a 13 N 2a 3.72 .
6 Fe 2a 14 N 2a 1.52 .
6 Fe 2a 15 N 2a 3.31 .
6 Fe 2a 16 N 2a 1.99 .
7 Si 2a 8 Si 2a 4.23 .
7 Si 2a 9 N 4b 4.16 .
7 Si 2a 10 N 4b 4.16 .
7 Si 2a 11 N 4b 1.88 .
7 Si 2a 12 N 4b 1.88 .
7 Si 2a 13 N 2a 3.38 .
7 Si 2a 14 N 2a 1.99 .
7 Si 2a 15 N 2a 3.47 .
7 Si 2a 16 N 2a 1.44 .
8 Si 2a 9 N 4b 1.88 .
8 Si 2a 10 N 4b 1.88 .
8 Si 2a 11 N 4b 4.16 .
8 Si 2a 12 N 4b 4.16 .
8 Si 2a 13 N 2a 1.99 .
8 Si 2a 14 N 2a 3.38 .
8 Si 2a 15 N 2a 1.44 .
8 Si 2a 16 N 2a 3.47 .
9 N 4b 10 N 4b 2.75 .
9 N 4b 11 N 4b 3.04 .
9 N 4b 12 N 4b 4.25 .
9 N 4b 13 N 2a 3.46 .
9 N 4b 14 N 2a 2.65 .
9 N 4b 15 N 2a 2.60 .
9 N 4b 16 N 2a 3.30 .
10 N 4b 11 N 4b 4.25 .
10 N 4b 12 N 4b 3.04 .
10 N 4b 13 N 2a 3.46 .
10 N 4b 14 N 2a 2.65 .
10 N 4b 15 N 2a 2.60 .
10 N 4b 16 N 2a 3.30 .
11 N 4b 12 N 4b 2.75 .
11 N 4b 13 N 2a 2.65 .
11 N 4b 14 N 2a 3.46 .
11 N 4b 15 N 2a 3.30 .
11 N 4b 16 N 2a 2.60 .
12 N 4b 13 N 2a 2.65 .
12 N 4b 14 N 2a 3.46 .
12 N 4b 15 N 2a 3.30 .
12 N 4b 16 N 2a 2.60 .
13 N 2a 14 N 2a 4.24 .
13 N 2a 15 N 2a 2.65 .
13 N 2a 16 N 2a 3.01 .
14 N 2a 15 N 2a 3.01 .
14 N 2a 16 N 2a 2.65 .
15 N 2a 16 N 2a 3.98 .
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-1245976
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