Material:

FeSi2N3

ID:

MMD-2309

Explore database:

Compounds with the same formula: FeSi2N3 (1 entry 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

36

Hermann-Mauguin

Cmc2_1

Hall

C 2c -2

Point group

mm2

Structure data:

Normalized formula

FeSi2N3

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

4

Structure search

MP

Lattice parameters:

a (Å)

9.3442

b (Å)

5.4014

c (Å)

4.8055

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

242.542

Density (g/cm3)

4.218

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-548.6 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: FeSi2N3

1 entry 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

12.00 μB/cell

Averaged magnetic moment

0.50 μB/atom

Magnetic polarization, Js = μ0Ms

0.58 T (= 461.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.96 MJ/m3 (= -1.46 meV/cell)

Magnetic anisotropy constant, Kb-c

0.14 MJ/m3 (= 0.21 meV/cell)

Magnetic anisotropy constant, Kb-a

1.10 MJ/m3 (= 1.67 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

1.91

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 4a 0.895066 0.500000 0.523143 2.69 . .
2 Fe 4a 0.104934 0.500000 0.023143 2.69 . .
3 Fe 4a 0.395066 0.000000 0.523143 2.69 . .
4 Fe 4a 0.604934 0.000000 0.023143 2.69 . .
5 Si 8b 0.842727 0.166778 0.500073 -0.00 . .
6 Si 8b 0.842727 0.833222 0.500073 -0.00 . .
7 Si 8b 0.157273 0.833222 0.000073 -0.00 . .
8 Si 8b 0.157273 0.166778 0.000073 -0.00 . .
9 Si 8b 0.342727 0.666778 0.500073 -0.00 . .
10 Si 8b 0.342727 0.333222 0.500073 -0.00 . .
11 Si 8b 0.657273 0.333222 0.000073 -0.00 . .
12 Si 8b 0.657273 0.666778 0.000073 -0.00 . .
13 N 8b 0.854849 0.198291 0.137394 0.02 . .
14 N 8b 0.854849 0.801709 0.137394 0.02 . .
15 N 8b 0.145151 0.801709 0.637394 0.02 . .
16 N 8b 0.145151 0.198291 0.637394 0.02 . .
17 N 8b 0.738128 0.500000 0.113923 0.04 . .
18 N 8b 0.261872 0.500000 0.613923 0.04 . .
19 N 8b 0.354849 0.698291 0.137394 0.02 . .
20 N 8b 0.354849 0.301709 0.137394 0.02 . .
21 N 4a 0.645151 0.301709 0.637394 0.02 . .
22 N 4a 0.645151 0.698291 0.637394 0.02 . .
23 N 4a 0.238128 0.000000 0.113923 0.04 . .
24 N 4a 0.761872 0.000000 0.613923 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 Fe 4a 2 Fe 4a 3.10 .
1 Fe 4a 3 Fe 4a 5.40 .
1 Fe 4a 4 Fe 4a 4.52 .
1 Fe 4a 5 Si 8b 1.87 .
1 Fe 4a 6 Si 8b 1.87 .
1 Fe 4a 7 Si 8b 3.81 .
1 Fe 4a 8 Si 8b 3.81 .
1 Fe 4a 9 Si 8b 4.28 .
1 Fe 4a 10 Si 8b 4.28 .
1 Fe 4a 11 Si 8b 3.32 .
1 Fe 4a 12 Si 8b 3.32 .
1 Fe 4a 13 N 8b 2.50 .
1 Fe 4a 14 N 8b 2.50 .
1 Fe 4a 15 N 8b 2.90 .
1 Fe 4a 16 N 8b 2.90 .
1 Fe 4a 17 N 8b 2.45 .
1 Fe 4a 18 N 8b 3.46 .
1 Fe 4a 19 N 8b 4.80 .
1 Fe 4a 20 N 8b 4.80 .
1 Fe 4a 21 N 4a 2.63 .
1 Fe 4a 22 N 4a 2.63 .
1 Fe 4a 23 N 4a 4.63 .
1 Fe 4a 24 N 4a 3.01 .
2 Fe 4a 3 Fe 4a 4.52 .
2 Fe 4a 4 Fe 4a 5.40 .
2 Fe 4a 5 Si 8b 3.81 .
2 Fe 4a 6 Si 8b 3.81 .
2 Fe 4a 7 Si 8b 1.87 .
2 Fe 4a 8 Si 8b 1.87 .
2 Fe 4a 9 Si 8b 3.32 .
2 Fe 4a 10 Si 8b 3.32 .
2 Fe 4a 11 Si 8b 4.28 .
2 Fe 4a 12 Si 8b 4.28 .
2 Fe 4a 13 N 8b 2.90 .
2 Fe 4a 14 N 8b 2.90 .
2 Fe 4a 15 N 8b 2.50 .
2 Fe 4a 16 N 8b 2.50 .
2 Fe 4a 17 N 8b 3.46 .
2 Fe 4a 18 N 8b 2.45 .
2 Fe 4a 19 N 8b 2.63 .
2 Fe 4a 20 N 8b 2.63 .
2 Fe 4a 21 N 4a 4.80 .
2 Fe 4a 22 N 4a 4.80 .
2 Fe 4a 23 N 4a 3.01 .
2 Fe 4a 24 N 4a 4.63 .
3 Fe 4a 4 Fe 4a 3.10 .
3 Fe 4a 5 Si 8b 4.28 .
3 Fe 4a 6 Si 8b 4.28 .
3 Fe 4a 7 Si 8b 3.32 .
3 Fe 4a 8 Si 8b 3.32 .
3 Fe 4a 9 Si 8b 1.87 .
3 Fe 4a 10 Si 8b 1.87 .
3 Fe 4a 11 Si 8b 3.81 .
3 Fe 4a 12 Si 8b 3.81 .
3 Fe 4a 13 N 8b 4.80 .
3 Fe 4a 14 N 8b 4.80 .
3 Fe 4a 15 N 8b 2.63 .
3 Fe 4a 16 N 8b 2.63 .
3 Fe 4a 17 N 8b 4.63 .
3 Fe 4a 18 N 8b 3.01 .
3 Fe 4a 19 N 8b 2.50 .
3 Fe 4a 20 N 8b 2.50 .
3 Fe 4a 21 N 4a 2.90 .
3 Fe 4a 22 N 4a 2.90 .
3 Fe 4a 23 N 4a 2.45 .
3 Fe 4a 24 N 4a 3.46 .
4 Fe 4a 5 Si 8b 3.32 .
4 Fe 4a 6 Si 8b 3.32 .
4 Fe 4a 7 Si 8b 4.28 .
4 Fe 4a 8 Si 8b 4.28 .
4 Fe 4a 9 Si 8b 3.81 .
4 Fe 4a 10 Si 8b 3.81 .
4 Fe 4a 11 Si 8b 1.87 .
4 Fe 4a 12 Si 8b 1.87 .
4 Fe 4a 13 N 8b 2.63 .
4 Fe 4a 14 N 8b 2.63 .
4 Fe 4a 15 N 8b 4.80 .
4 Fe 4a 16 N 8b 4.80 .
4 Fe 4a 17 N 8b 3.01 .
4 Fe 4a 18 N 8b 4.63 .
4 Fe 4a 19 N 8b 2.90 .
4 Fe 4a 20 N 8b 2.90 .
4 Fe 4a 21 N 4a 2.50 .
4 Fe 4a 22 N 4a 2.50 .
4 Fe 4a 23 N 4a 3.46 .
4 Fe 4a 24 N 4a 2.45 .
5 Si 8b 6 Si 8b 1.80 .
5 Si 8b 7 Si 8b 4.20 .
5 Si 8b 8 Si 8b 3.80 .
5 Si 8b 9 Si 8b 5.40 .
5 Si 8b 10 Si 8b 4.76 .
5 Si 8b 11 Si 8b 3.10 .
5 Si 8b 12 Si 8b 4.01 .
5 Si 8b 13 N 8b 1.75 .
5 Si 8b 14 N 8b 2.63 .
5 Si 8b 15 N 8b 3.51 .
5 Si 8b 16 N 8b 2.91 .
5 Si 8b 17 N 8b 2.76 .
5 Si 8b 18 N 8b 4.34 .
5 Si 8b 19 N 8b 5.50 .
5 Si 8b 20 N 8b 4.93 .
5 Si 8b 21 N 4a 2.09 .
5 Si 8b 22 N 4a 3.20 .
5 Si 8b 23 N 4a 4.23 .
5 Si 8b 24 N 4a 1.30 .
6 Si 8b 7 Si 8b 3.80 .
6 Si 8b 8 Si 8b 4.20 .
6 Si 8b 9 Si 8b 4.76 .
6 Si 8b 10 Si 8b 5.40 .
6 Si 8b 11 Si 8b 4.01 .
6 Si 8b 12 Si 8b 3.10 .
6 Si 8b 13 N 8b 2.63 .
6 Si 8b 14 N 8b 1.75 .
6 Si 8b 15 N 8b 2.91 .
6 Si 8b 16 N 8b 3.51 .
6 Si 8b 17 N 8b 2.76 .
6 Si 8b 18 N 8b 4.34 .
6 Si 8b 19 N 8b 4.93 .
6 Si 8b 20 N 8b 5.50 .
6 Si 8b 21 N 4a 3.20 .
6 Si 8b 22 N 4a 2.09 .
6 Si 8b 23 N 4a 4.23 .
6 Si 8b 24 N 4a 1.30 .
7 Si 8b 8 Si 8b 1.80 .
7 Si 8b 9 Si 8b 3.10 .
7 Si 8b 10 Si 8b 4.01 .
7 Si 8b 11 Si 8b 5.40 .
7 Si 8b 12 Si 8b 4.76 .
7 Si 8b 13 N 8b 3.51 .
7 Si 8b 14 N 8b 2.91 .
7 Si 8b 15 N 8b 1.75 .
7 Si 8b 16 N 8b 2.63 .
7 Si 8b 17 N 8b 4.34 .
7 Si 8b 18 N 8b 2.76 .
7 Si 8b 19 N 8b 2.09 .
7 Si 8b 20 N 8b 3.20 .
7 Si 8b 21 N 4a 5.50 .
7 Si 8b 22 N 4a 4.93 .
7 Si 8b 23 N 4a 1.30 .
7 Si 8b 24 N 4a 4.23 .
8 Si 8b 9 Si 8b 4.01 .
8 Si 8b 10 Si 8b 3.10 .
8 Si 8b 11 Si 8b 4.76 .
8 Si 8b 12 Si 8b 5.40 .
8 Si 8b 13 N 8b 2.91 .
8 Si 8b 14 N 8b 3.51 .
8 Si 8b 15 N 8b 2.63 .
8 Si 8b 16 N 8b 1.75 .
8 Si 8b 17 N 8b 4.34 .
8 Si 8b 18 N 8b 2.76 .
8 Si 8b 19 N 8b 3.20 .
8 Si 8b 20 N 8b 2.09 .
8 Si 8b 21 N 4a 4.93 .
8 Si 8b 22 N 4a 5.50 .
8 Si 8b 23 N 4a 1.30 .
8 Si 8b 24 N 4a 4.23 .
9 Si 8b 10 Si 8b 1.80 .
9 Si 8b 11 Si 8b 4.20 .
9 Si 8b 12 Si 8b 3.80 .
9 Si 8b 13 N 8b 5.50 .
9 Si 8b 14 N 8b 4.93 .
9 Si 8b 15 N 8b 2.09 .
9 Si 8b 16 N 8b 3.20 .
9 Si 8b 17 N 8b 4.23 .
9 Si 8b 18 N 8b 1.30 .
9 Si 8b 19 N 8b 1.75 .
9 Si 8b 20 N 8b 2.63 .
9 Si 8b 21 N 4a 3.51 .
9 Si 8b 22 N 4a 2.91 .
9 Si 8b 23 N 4a 2.76 .
9 Si 8b 24 N 4a 4.34 .
10 Si 8b 11 Si 8b 3.80 .
10 Si 8b 12 Si 8b 4.20 .
10 Si 8b 13 N 8b 4.93 .
10 Si 8b 14 N 8b 5.50 .
10 Si 8b 15 N 8b 3.20 .
10 Si 8b 16 N 8b 2.09 .
10 Si 8b 17 N 8b 4.23 .
10 Si 8b 18 N 8b 1.30 .
10 Si 8b 19 N 8b 2.63 .
10 Si 8b 20 N 8b 1.75 .
10 Si 8b 21 N 4a 2.91 .
10 Si 8b 22 N 4a 3.51 .
10 Si 8b 23 N 4a 2.76 .
10 Si 8b 24 N 4a 4.34 .
11 Si 8b 12 Si 8b 1.80 .
11 Si 8b 13 N 8b 2.09 .
11 Si 8b 14 N 8b 3.20 .
11 Si 8b 15 N 8b 5.50 .
11 Si 8b 16 N 8b 4.93 .
11 Si 8b 17 N 8b 1.30 .
11 Si 8b 18 N 8b 4.23 .
11 Si 8b 19 N 8b 3.51 .
11 Si 8b 20 N 8b 2.91 .
11 Si 8b 21 N 4a 1.75 .
11 Si 8b 22 N 4a 2.63 .
11 Si 8b 23 N 4a 4.34 .
11 Si 8b 24 N 4a 2.76 .
12 Si 8b 13 N 8b 3.20 .
12 Si 8b 14 N 8b 2.09 .
12 Si 8b 15 N 8b 4.93 .
12 Si 8b 16 N 8b 5.50 .
12 Si 8b 17 N 8b 1.30 .
12 Si 8b 18 N 8b 4.23 .
12 Si 8b 19 N 8b 2.91 .
12 Si 8b 20 N 8b 3.51 .
12 Si 8b 21 N 4a 2.63 .
12 Si 8b 22 N 4a 1.75 .
12 Si 8b 23 N 4a 4.34 .
12 Si 8b 24 N 4a 2.76 .
13 N 8b 14 N 8b 2.14 .
13 N 8b 15 N 8b 4.21 .
13 N 8b 16 N 8b 3.62 .
13 N 8b 17 N 8b 1.96 .
13 N 8b 18 N 8b 4.73 .
13 N 8b 19 N 8b 5.40 .
13 N 8b 20 N 8b 4.71 .
13 N 8b 21 N 4a 3.15 .
13 N 8b 22 N 4a 4.11 .
13 N 8b 23 N 4a 3.74 .
13 N 8b 24 N 4a 2.67 .
14 N 8b 15 N 8b 3.62 .
14 N 8b 16 N 8b 4.21 .
14 N 8b 17 N 8b 1.96 .
14 N 8b 18 N 8b 4.73 .
14 N 8b 19 N 8b 4.71 .
14 N 8b 20 N 8b 5.40 .
14 N 8b 21 N 4a 4.11 .
14 N 8b 22 N 4a 3.15 .
14 N 8b 23 N 4a 3.74 .
14 N 8b 24 N 4a 2.67 .
15 N 8b 16 N 8b 2.14 .
15 N 8b 17 N 8b 4.73 .
15 N 8b 18 N 8b 1.96 .
15 N 8b 19 N 8b 3.15 .
15 N 8b 20 N 8b 4.11 .
15 N 8b 21 N 4a 5.40 .
15 N 8b 22 N 4a 4.71 .
15 N 8b 23 N 4a 2.67 .
15 N 8b 24 N 4a 3.74 .
16 N 8b 17 N 8b 4.73 .
16 N 8b 18 N 8b 1.96 .
16 N 8b 19 N 8b 4.11 .
16 N 8b 20 N 8b 3.15 .
16 N 8b 21 N 4a 4.71 .
16 N 8b 22 N 4a 5.40 .
16 N 8b 23 N 4a 2.67 .
16 N 8b 24 N 4a 3.74 .
17 N 8b 18 N 8b 5.06 .
17 N 8b 19 N 8b 3.74 .
17 N 8b 20 N 8b 3.74 .
17 N 8b 21 N 4a 2.67 .
17 N 8b 22 N 4a 2.67 .
17 N 8b 23 N 4a 5.40 .
17 N 8b 24 N 4a 3.62 .
18 N 8b 19 N 8b 2.67 .
18 N 8b 20 N 8b 2.67 .
18 N 8b 21 N 4a 3.74 .
18 N 8b 22 N 4a 3.74 .
18 N 8b 23 N 4a 3.62 .
18 N 8b 24 N 4a 5.40 .
19 N 8b 20 N 8b 2.14 .
19 N 8b 21 N 4a 4.21 .
19 N 8b 22 N 4a 3.62 .
19 N 8b 23 N 4a 1.96 .
19 N 8b 24 N 4a 4.73 .
20 N 8b 21 N 4a 3.62 .
20 N 8b 22 N 4a 4.21 .
20 N 8b 23 N 4a 1.96 .
20 N 8b 24 N 4a 4.73 .
21 N 4a 22 N 4a 2.14 .
21 N 4a 23 N 4a 4.73 .
21 N 4a 24 N 4a 1.96 .
22 N 4a 23 N 4a 4.73 .
22 N 4a 24 N 4a 1.96 .
23 N 4a 24 N 4a 5.06 .
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:

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) = (12, 6, 14) 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-1246402
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