Material:

Mn3Fe3N5

ID:

MMD-2708

Explore database:

Compounds with the same formula: Mn3Fe3N5 (1 entry found)
Compounds with the same elements: Mn-Fe-N (15 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

triclinic

Space group number

2

Hermann-Mauguin

P-1

Hall

-P 1

Point group

-1

Structure data:

Normalized formula

Mn3Fe3N5

The number of formula units per unit cell

2

The total number of atoms per unit cell

22

The number of inequivalent sites per unit cell

11

Structure search

MP

Lattice parameters:

a (Å)

5.4638

b (Å)

5.9451

c (Å)

7.5432

α (deg.)

112.357

β (deg.)

101.074

γ (deg.)

99.174

Volume (Å3)

214.966

Density (g/cm3)

6.217

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

1202.9 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: Mn3Fe3N5

1 entry found

Compounds with the same elements: Mn-Fe-N

15 entries found

Binary compounds in Mn-Fe system

6 entries found

Binary compounds in Mn-N system

12 entries found

Binary compounds in Fe-N system

38 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

7.52 μB/cell

Averaged magnetic moment

0.34 μB/atom

Magnetic polarization, Js = μ0Ms

0.41 T (= 326.3 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 Mn 2i 0.826271 0.813405 0.599702 0.39 . .
2 Mn 2i 0.173729 0.186595 0.400298 0.39 . .
3 Mn 2i 0.582855 0.021042 0.855715 0.33 . .
4 Mn 2i 0.417145 0.978958 0.144285 0.33 . .
5 Mn 2i 0.711766 0.342531 0.210592 0.12 . .
6 Mn 2i 0.288234 0.657469 0.789408 0.12 . .
7 Fe 2i 0.030768 0.253808 0.018440 1.83 . .
8 Fe 2i 0.969232 0.746192 0.981560 1.83 . .
9 Fe 2i 0.717016 0.403292 0.541762 0.64 . .
10 Fe 2i 0.282984 0.596708 0.458238 0.64 . .
11 Fe 2i 0.127458 0.191467 0.726632 -0.28 . .
12 Fe 2i 0.872542 0.808533 0.273368 -0.28 . .
13 N 2i 0.993853 0.441363 0.755198 -0.01 . .
14 N 2i 0.006147 0.558637 0.244802 -0.01 . .
15 N 2i 0.853059 0.161328 0.500207 -0.03 . .
16 N 2i 0.146941 0.838672 0.499793 -0.03 . .
17 N 2i 0.651134 0.759296 0.798948 -0.01 . .
18 N 2i 0.348866 0.240704 0.201052 -0.01 . .
19 N 2i 0.411857 0.268026 0.609350 -0.04 . .
20 N 2i 0.588143 0.731974 0.390650 -0.04 . .
21 N 2i 0.271912 0.874943 0.921163 -0.01 . .
22 N 2i 0.728088 0.125057 0.078837 -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 Mn 2i 2 Mn 2i 3.62 .
1 Mn 2i 3 Mn 2i 2.59 .
1 Mn 2i 4 Mn 2i 4.25 .
1 Mn 2i 5 Mn 2i 3.05 .
1 Mn 2i 6 Mn 2i 3.11 .
1 Mn 2i 7 Fe 2i 3.08 .
1 Mn 2i 8 Fe 2i 3.03 .
1 Mn 2i 9 Fe 2i 2.26 .
1 Mn 2i 10 Fe 2i 2.85 .
1 Mn 2i 11 Fe 2i 2.29 .
1 Mn 2i 12 Fe 2i 2.51 .
1 Mn 2i 13 N 2i 3.05 .
1 Mn 2i 14 N 2i 2.97 .
1 Mn 2i 15 N 2i 2.45 .
1 Mn 2i 16 N 2i 2.04 .
1 Mn 2i 17 N 2i 2.02 .
1 Mn 2i 18 N 2i 3.72 .
1 Mn 2i 19 N 2i 3.68 .
1 Mn 2i 20 N 2i 1.69 .
1 Mn 2i 21 N 2i 2.95 .
1 Mn 2i 22 N 2i 3.57 .
2 Mn 2i 3 Mn 2i 4.25 .
2 Mn 2i 4 Mn 2i 2.59 .
2 Mn 2i 5 Mn 2i 3.11 .
2 Mn 2i 6 Mn 2i 3.05 .
2 Mn 2i 7 Fe 2i 3.03 .
2 Mn 2i 8 Fe 2i 3.08 .
2 Mn 2i 9 Fe 2i 2.85 .
2 Mn 2i 10 Fe 2i 2.26 .
2 Mn 2i 11 Fe 2i 2.51 .
2 Mn 2i 12 Fe 2i 2.29 .
2 Mn 2i 13 N 2i 2.97 .
2 Mn 2i 14 N 2i 3.05 .
2 Mn 2i 15 N 2i 2.04 .
2 Mn 2i 16 N 2i 2.45 .
2 Mn 2i 17 N 2i 3.72 .
2 Mn 2i 18 N 2i 2.02 .
2 Mn 2i 19 N 2i 1.69 .
2 Mn 2i 20 N 2i 3.68 .
2 Mn 2i 21 N 2i 3.57 .
2 Mn 2i 22 N 2i 2.95 .
3 Mn 2i 4 Mn 2i 2.59 .
3 Mn 2i 5 Mn 2i 2.50 .
3 Mn 2i 6 Mn 2i 2.30 .
3 Mn 2i 7 Fe 2i 2.43 .
3 Mn 2i 8 Fe 2i 3.09 .
3 Mn 2i 9 Fe 2i 3.81 .
3 Mn 2i 10 Fe 2i 3.01 .
3 Mn 2i 11 Fe 2i 2.96 .
3 Mn 2i 12 Fe 2i 3.97 .
3 Mn 2i 13 N 2i 3.49 .
3 Mn 2i 14 N 2i 3.48 .
3 Mn 2i 15 N 2i 3.59 .
3 Mn 2i 16 N 2i 2.93 .
3 Mn 2i 17 N 2i 1.58 .
3 Mn 2i 18 N 2i 3.06 .
3 Mn 2i 19 N 2i 2.89 .
3 Mn 2i 20 N 2i 3.28 .
3 Mn 2i 21 N 2i 2.02 .
3 Mn 2i 22 N 2i 1.54 .
4 Mn 2i 5 Mn 2i 2.30 .
4 Mn 2i 6 Mn 2i 2.50 .
4 Mn 2i 7 Fe 2i 3.09 .
4 Mn 2i 8 Fe 2i 2.43 .
4 Mn 2i 9 Fe 2i 3.01 .
4 Mn 2i 10 Fe 2i 3.81 .
4 Mn 2i 11 Fe 2i 3.97 .
4 Mn 2i 12 Fe 2i 2.96 .
4 Mn 2i 13 N 2i 3.48 .
4 Mn 2i 14 N 2i 3.49 .
4 Mn 2i 15 N 2i 2.93 .
4 Mn 2i 16 N 2i 3.59 .
4 Mn 2i 17 N 2i 3.06 .
4 Mn 2i 18 N 2i 1.58 .
4 Mn 2i 19 N 2i 3.28 .
4 Mn 2i 20 N 2i 2.89 .
4 Mn 2i 21 N 2i 1.54 .
4 Mn 2i 22 N 2i 2.02 .
5 Mn 2i 6 Mn 2i 4.05 .
5 Mn 2i 7 Fe 2i 2.47 .
5 Mn 2i 8 Fe 2i 3.71 .
5 Mn 2i 9 Fe 2i 2.38 .
5 Mn 2i 10 Fe 2i 3.10 .
5 Mn 2i 11 Fe 2i 4.05 .
5 Mn 2i 12 Fe 2i 2.60 .
5 Mn 2i 13 N 2i 3.88 .
5 Mn 2i 14 N 2i 1.80 .
5 Mn 2i 15 N 2i 2.82 .
5 Mn 2i 16 N 2i 3.16 .
5 Mn 2i 17 N 2i 3.58 .
5 Mn 2i 18 N 2i 1.96 .
5 Mn 2i 19 N 2i 3.82 .
5 Mn 2i 20 N 2i 2.47 .
5 Mn 2i 21 N 2i 3.08 .
5 Mn 2i 22 N 2i 1.33 .
6 Mn 2i 7 Fe 2i 3.71 .
6 Mn 2i 8 Fe 2i 2.47 .
6 Mn 2i 9 Fe 2i 3.10 .
6 Mn 2i 10 Fe 2i 2.38 .
6 Mn 2i 11 Fe 2i 2.60 .
6 Mn 2i 12 Fe 2i 4.05 .
6 Mn 2i 13 N 2i 1.80 .
6 Mn 2i 14 N 2i 3.88 .
6 Mn 2i 15 N 2i 3.16 .
6 Mn 2i 16 N 2i 2.82 .
6 Mn 2i 17 N 2i 1.96 .
6 Mn 2i 18 N 2i 3.58 .
6 Mn 2i 19 N 2i 2.47 .
6 Mn 2i 20 N 2i 3.82 .
6 Mn 2i 21 N 2i 1.33 .
6 Mn 2i 22 N 2i 3.08 .
7 Fe 2i 8 Fe 2i 2.88 .
7 Fe 2i 9 Fe 2i 4.15 .
7 Fe 2i 10 Fe 2i 3.04 .
7 Fe 2i 11 Fe 2i 2.27 .
7 Fe 2i 12 Fe 2i 3.47 .
7 Fe 2i 13 N 2i 2.61 .
7 Fe 2i 14 N 2i 2.01 .
7 Fe 2i 15 N 2i 3.64 .
7 Fe 2i 16 N 2i 3.81 .
7 Fe 2i 17 N 2i 2.95 .
7 Fe 2i 18 N 2i 2.03 .
7 Fe 2i 19 N 2i 4.06 .
7 Fe 2i 20 N 2i 3.62 .
7 Fe 2i 21 N 2i 2.72 .
7 Fe 2i 22 N 2i 1.92 .
8 Fe 2i 9 Fe 2i 3.04 .
8 Fe 2i 10 Fe 2i 4.15 .
8 Fe 2i 11 Fe 2i 3.47 .
8 Fe 2i 12 Fe 2i 2.27 .
8 Fe 2i 13 N 2i 2.01 .
8 Fe 2i 14 N 2i 2.61 .
8 Fe 2i 15 N 2i 3.81 .
8 Fe 2i 16 N 2i 3.64 .
8 Fe 2i 17 N 2i 2.03 .
8 Fe 2i 18 N 2i 2.95 .
8 Fe 2i 19 N 2i 3.62 .
8 Fe 2i 20 N 2i 4.06 .
8 Fe 2i 21 N 2i 1.92 .
8 Fe 2i 22 N 2i 2.72 .
9 Fe 2i 10 Fe 2i 2.86 .
9 Fe 2i 11 Fe 2i 3.10 .
9 Fe 2i 12 Fe 2i 3.67 .
9 Fe 2i 13 N 2i 1.90 .
9 Fe 2i 14 N 2i 3.29 .
9 Fe 2i 15 N 2i 1.68 .
9 Fe 2i 16 N 2i 3.36 .
9 Fe 2i 17 N 2i 2.40 .
9 Fe 2i 18 N 2i 2.66 .
9 Fe 2i 19 N 2i 1.97 .
9 Fe 2i 20 N 2i 2.73 .
9 Fe 2i 21 N 2i 3.62 .
9 Fe 2i 22 N 2i 3.26 .
10 Fe 2i 11 Fe 2i 3.67 .
10 Fe 2i 12 Fe 2i 3.10 .
10 Fe 2i 13 N 2i 3.29 .
10 Fe 2i 14 N 2i 1.90 .
10 Fe 2i 15 N 2i 3.36 .
10 Fe 2i 16 N 2i 1.68 .
10 Fe 2i 17 N 2i 2.66 .
10 Fe 2i 18 N 2i 2.40 .
10 Fe 2i 19 N 2i 2.73 .
10 Fe 2i 20 N 2i 1.97 .
10 Fe 2i 21 N 2i 3.26 .
10 Fe 2i 22 N 2i 3.62 .
11 Fe 2i 12 Fe 2i 3.17 .
11 Fe 2i 13 N 2i 1.72 .
11 Fe 2i 14 N 2i 3.93 .
11 Fe 2i 15 N 2i 1.97 .
11 Fe 2i 16 N 2i 2.18 .
11 Fe 2i 17 N 2i 3.63 .
11 Fe 2i 18 N 2i 3.43 .
11 Fe 2i 19 N 2i 2.00 .
11 Fe 2i 20 N 2i 3.44 .
11 Fe 2i 21 N 2i 2.91 .
11 Fe 2i 22 N 2i 3.84 .
12 Fe 2i 13 N 2i 3.93 .
12 Fe 2i 14 N 2i 1.72 .
12 Fe 2i 15 N 2i 2.18 .
12 Fe 2i 16 N 2i 1.97 .
12 Fe 2i 17 N 2i 3.43 .
12 Fe 2i 18 N 2i 3.63 .
12 Fe 2i 19 N 2i 3.44 .
12 Fe 2i 20 N 2i 2.00 .
12 Fe 2i 21 N 2i 3.84 .
12 Fe 2i 22 N 2i 2.91 .
13 N 2i 14 N 2i 3.47 .
13 N 2i 15 N 2i 1.91 .
13 N 2i 16 N 2i 3.67 .
13 N 2i 17 N 2i 2.84 .
13 N 2i 18 N 2i 4.22 .
13 N 2i 19 N 2i 2.89 .
13 N 2i 20 N 2i 4.01 .
13 N 2i 21 N 2i 2.47 .
13 N 2i 22 N 2i 3.95 .
14 N 2i 15 N 2i 3.67 .
14 N 2i 16 N 2i 1.91 .
14 N 2i 17 N 2i 4.22 .
14 N 2i 18 N 2i 2.84 .
14 N 2i 19 N 2i 4.01 .
14 N 2i 20 N 2i 2.89 .
14 N 2i 21 N 2i 3.95 .
14 N 2i 22 N 2i 2.47 .
15 N 2i 16 N 2i 2.69 .
15 N 2i 17 N 2i 3.88 .
15 N 2i 18 N 2i 3.43 .
15 N 2i 19 N 2i 2.78 .
15 N 2i 20 N 2i 2.46 .
15 N 2i 21 N 2i 4.15 .
15 N 2i 22 N 2i 3.04 .
16 N 2i 17 N 2i 3.43 .
16 N 2i 18 N 2i 3.88 .
16 N 2i 19 N 2i 2.46 .
16 N 2i 20 N 2i 2.78 .
16 N 2i 21 N 2i 3.04 .
16 N 2i 22 N 2i 4.15 .
17 N 2i 18 N 2i 4.12 .
17 N 2i 19 N 2i 2.68 .
17 N 2i 20 N 2i 2.97 .
17 N 2i 21 N 2i 2.51 .
17 N 2i 22 N 2i 2.29 .
18 N 2i 19 N 2i 2.97 .
18 N 2i 20 N 2i 2.68 .
18 N 2i 21 N 2i 2.29 .
18 N 2i 22 N 2i 2.51 .
19 N 2i 20 N 2i 3.38 .
19 N 2i 21 N 2i 3.77 .
19 N 2i 22 N 2i 4.08 .
20 N 2i 21 N 2i 4.08 .
20 N 2i 22 N 2i 3.77 .
21 N 2i 22 N 2i 2.48 .
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-1246617
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