Material:

Fe4Se3N2

ID:

MMD-2329

Explore database:

Compounds with the same formula: Fe4Se3N2 (3 entries found)
Compounds with the same elements: Fe-Se-N (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

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Fe4Se3N2

The number of formula units per unit cell

2

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

12.3989

b (Å)

3.2948

c (Å)

8.7465

α (deg.)

90.000

β (deg.)

133.092

γ (deg.)

90.000

Volume (Å3)

260.930

Density (g/cm3)

6.215

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-13.0 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: Fe4Se3N2

3 entries found

Compounds with the same elements: Fe-Se-N

3 entries found

Binary compounds in Fe-Se system

15 entries found

Binary compounds in Fe-N system

38 entries found

Binary compounds in Se-N system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

1.48 μB/cell

Averaged magnetic moment

0.08 μB/atom

Magnetic polarization, Js = μ0Ms

0.07 T (= 55.7 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 4i 0.804775 0.000000 0.634925 -0.48 . .
2 Fe 4i 0.195225 0.000000 0.365075 -0.48 . .
3 Fe 4i 0.220371 0.500000 0.151699 0.84 . .
4 Fe 4i 0.779629 0.500000 0.848301 0.84 . .
5 Fe 4i 0.304775 0.500000 0.634925 -0.48 . .
6 Fe 4i 0.695225 0.500000 0.365075 -0.48 . .
7 Fe 4i 0.720371 0.000000 0.151699 0.84 . .
8 Fe 4i 0.279629 0.000000 0.848301 0.84 . .
9 Se 2a 0.000000 0.000000 0.000000 -0.00 . .
10 Se 2a 0.621008 0.000000 0.795788 -0.04 . .
11 Se 4i 0.378992 0.000000 0.204212 -0.04 . .
12 Se 4i 0.500000 0.500000 0.000000 -0.00 . .
13 Se 4i 0.121008 0.500000 0.795788 -0.04 . .
14 Se 4i 0.878992 0.500000 0.204212 -0.04 . .
15 N 4i 0.283572 0.500000 0.408177 0.01 . .
16 N 4i 0.716428 0.500000 0.591823 0.01 . .
17 N 4i 0.783572 0.000000 0.408177 0.01 . .
18 N 4i 0.216428 0.000000 0.591823 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 4i 2 Fe 4i 4.69 .
1 Fe 4i 3 Fe 4i 4.23 .
1 Fe 4i 4 Fe 4i 2.66 .
1 Fe 4i 5 Fe 4i 6.41 .
1 Fe 4i 6 Fe 4i 2.40 .
1 Fe 4i 7 Fe 4i 3.59 .
1 Fe 4i 8 Fe 4i 4.81 .
1 Fe 4i 9 Se 2a 2.34 .
1 Fe 4i 10 Se 2a 3.40 .
1 Fe 4i 11 Se 4i 3.86 .
1 Fe 4i 12 Se 4i 4.38 .
1 Fe 4i 13 Se 4i 3.54 .
1 Fe 4i 14 Se 4i 4.70 .
1 Fe 4i 15 N 4i 5.37 .
1 Fe 4i 16 N 4i 1.87 .
1 Fe 4i 17 N 4i 1.81 .
1 Fe 4i 18 N 4i 5.37 .
2 Fe 4i 3 Fe 4i 2.66 .
2 Fe 4i 4 Fe 4i 4.23 .
2 Fe 4i 5 Fe 4i 2.40 .
2 Fe 4i 6 Fe 4i 6.41 .
2 Fe 4i 7 Fe 4i 4.81 .
2 Fe 4i 8 Fe 4i 3.59 .
2 Fe 4i 9 Se 2a 2.34 .
2 Fe 4i 10 Se 2a 3.86 .
2 Fe 4i 11 Se 4i 3.40 .
2 Fe 4i 12 Se 4i 4.38 .
2 Fe 4i 13 Se 4i 4.70 .
2 Fe 4i 14 Se 4i 3.54 .
2 Fe 4i 15 N 4i 1.87 .
2 Fe 4i 16 N 4i 5.37 .
2 Fe 4i 17 N 4i 5.37 .
2 Fe 4i 18 N 4i 1.81 .
3 Fe 4i 4 Fe 4i 4.13 .
3 Fe 4i 5 Fe 4i 3.59 .
3 Fe 4i 6 Fe 4i 4.81 .
3 Fe 4i 7 Fe 4i 6.41 .
3 Fe 4i 8 Fe 4i 3.60 .
3 Fe 4i 9 Se 2a 2.64 .
3 Fe 4i 10 Se 2a 4.57 .
3 Fe 4i 11 Se 4i 2.36 .
3 Fe 4i 12 Se 4i 4.48 .
3 Fe 4i 13 Se 4i 2.44 .
3 Fe 4i 14 Se 4i 4.56 .
3 Fe 4i 15 N 4i 1.80 .
3 Fe 4i 16 N 4i 4.51 .
3 Fe 4i 17 N 4i 5.12 .
3 Fe 4i 18 N 4i 4.22 .
4 Fe 4i 5 Fe 4i 4.81 .
4 Fe 4i 6 Fe 4i 3.59 .
4 Fe 4i 7 Fe 4i 3.60 .
4 Fe 4i 8 Fe 4i 6.41 .
4 Fe 4i 9 Se 2a 2.64 .
4 Fe 4i 10 Se 2a 2.36 .
4 Fe 4i 11 Se 4i 4.57 .
4 Fe 4i 12 Se 4i 4.48 .
4 Fe 4i 13 Se 4i 4.56 .
4 Fe 4i 14 Se 4i 2.44 .
4 Fe 4i 15 N 4i 4.51 .
4 Fe 4i 16 N 4i 1.80 .
4 Fe 4i 17 N 4i 4.22 .
4 Fe 4i 18 N 4i 5.12 .
5 Fe 4i 6 Fe 4i 4.69 .
5 Fe 4i 7 Fe 4i 4.23 .
5 Fe 4i 8 Fe 4i 2.66 .
5 Fe 4i 9 Se 2a 4.38 .
5 Fe 4i 10 Se 2a 3.54 .
5 Fe 4i 11 Se 4i 4.70 .
5 Fe 4i 12 Se 4i 2.34 .
5 Fe 4i 13 Se 4i 3.40 .
5 Fe 4i 14 Se 4i 3.86 .
5 Fe 4i 15 N 4i 1.81 .
5 Fe 4i 16 N 4i 5.37 .
5 Fe 4i 17 N 4i 5.37 .
5 Fe 4i 18 N 4i 1.87 .
6 Fe 4i 7 Fe 4i 2.66 .
6 Fe 4i 8 Fe 4i 4.23 .
6 Fe 4i 9 Se 2a 4.38 .
6 Fe 4i 10 Se 2a 4.70 .
6 Fe 4i 11 Se 4i 3.54 .
6 Fe 4i 12 Se 4i 2.34 .
6 Fe 4i 13 Se 4i 3.86 .
6 Fe 4i 14 Se 4i 3.40 .
6 Fe 4i 15 N 4i 5.37 .
6 Fe 4i 16 N 4i 1.81 .
6 Fe 4i 17 N 4i 1.87 .
6 Fe 4i 18 N 4i 5.37 .
7 Fe 4i 8 Fe 4i 4.13 .
7 Fe 4i 9 Se 2a 4.48 .
7 Fe 4i 10 Se 2a 2.44 .
7 Fe 4i 11 Se 4i 4.56 .
7 Fe 4i 12 Se 4i 2.64 .
7 Fe 4i 13 Se 4i 4.57 .
7 Fe 4i 14 Se 4i 2.36 .
7 Fe 4i 15 N 4i 5.12 .
7 Fe 4i 16 N 4i 4.22 .
7 Fe 4i 17 N 4i 1.80 .
7 Fe 4i 18 N 4i 4.51 .
8 Fe 4i 9 Se 2a 4.48 .
8 Fe 4i 10 Se 2a 4.56 .
8 Fe 4i 11 Se 4i 2.44 .
8 Fe 4i 12 Se 4i 2.64 .
8 Fe 4i 13 Se 4i 2.36 .
8 Fe 4i 14 Se 4i 4.57 .
8 Fe 4i 15 N 4i 4.22 .
8 Fe 4i 16 N 4i 5.12 .
8 Fe 4i 17 N 4i 4.51 .
8 Fe 4i 18 N 4i 1.80 .
9 Se 2a 10 Se 2a 3.72 .
9 Se 2a 11 Se 4i 3.72 .
9 Se 2a 12 Se 4i 6.41 .
9 Se 2a 13 Se 4i 3.44 .
9 Se 2a 14 Se 4i 3.44 .
9 Se 2a 15 N 4i 3.27 .
9 Se 2a 16 N 4i 3.27 .
9 Se 2a 17 N 4i 3.88 .
9 Se 2a 18 N 4i 3.88 .
10 Se 2a 11 Se 4i 3.82 .
10 Se 2a 12 Se 4i 3.44 .
10 Se 2a 13 Se 4i 6.41 .
10 Se 2a 14 Se 4i 3.18 .
10 Se 2a 15 N 4i 3.51 .
10 Se 2a 16 N 4i 3.19 .
10 Se 2a 17 N 4i 4.24 .
10 Se 2a 18 N 4i 4.01 .
11 Se 4i 12 Se 4i 3.44 .
11 Se 4i 13 Se 4i 3.18 .
11 Se 4i 14 Se 4i 6.41 .
11 Se 4i 15 N 4i 3.19 .
11 Se 4i 16 N 4i 3.51 .
11 Se 4i 17 N 4i 4.01 .
11 Se 4i 18 N 4i 4.24 .
12 Se 4i 13 Se 4i 3.72 .
12 Se 4i 14 Se 4i 3.72 .
12 Se 4i 15 N 4i 3.88 .
12 Se 4i 16 N 4i 3.88 .
12 Se 4i 17 N 4i 3.27 .
12 Se 4i 18 N 4i 3.27 .
13 Se 4i 14 Se 4i 3.82 .
13 Se 4i 15 N 4i 4.24 .
13 Se 4i 16 N 4i 4.01 .
13 Se 4i 17 N 4i 3.51 .
13 Se 4i 18 N 4i 3.19 .
14 Se 4i 15 N 4i 4.01 .
14 Se 4i 16 N 4i 4.24 .
14 Se 4i 17 N 4i 3.19 .
14 Se 4i 18 N 4i 3.51 .
15 N 4i 16 N 4i 4.43 .
15 N 4i 17 N 4i 6.41 .
15 N 4i 18 N 4i 2.80 .
16 N 4i 17 N 4i 2.80 .
16 N 4i 18 N 4i 6.41 .
17 N 4i 18 N 4i 4.43 .
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-1247463
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