Material:

Mn(C2N3)2

ID:

MMD-3046

Explore database:

Compounds with the same formula: Mn(C2N3)2 (1 entry found)
Compounds with the same elements: Mn-C-N (9 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

58

Hermann-Mauguin

Pnnm

Hall

-P 2 2n

Point group

mmm

Structure data:

Normalized formula

Mn(C2N3)2

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

4

Structure search

MP

Lattice parameters:

a (Å)

6.2615

b (Å)

7.4434

c (Å)

7.5212

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

350.543

Density (g/cm3)

1.772

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

223.5 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: Mn(C2N3)2

1 entry found

Compounds with the same elements: Mn-C-N

9 entries found

Binary compounds in Mn-C system

4 entries found

Binary compounds in Mn-N system

12 entries found

Binary compounds in C-N system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

10.00 μB/cell

Averaged magnetic moment

0.45 μB/atom

Magnetic polarization, Js = μ0Ms

0.33 T (= 262.6 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 2a 0.000000 0.000000 0.000000 4.09 . .
2 Mn 2a 0.500000 0.500000 0.500000 4.09 . .
3 C 8h 0.738769 0.146335 0.349010 0.01 . .
4 C 8h 0.738769 0.146335 0.650990 0.01 . .
5 C 8h 0.238769 0.353665 0.849010 0.01 . .
6 C 8h 0.261231 0.853665 0.349010 0.01 . .
7 C 8h 0.761231 0.646335 0.150990 0.01 . .
8 C 8h 0.261231 0.853665 0.650990 0.01 . .
9 C 8h 0.238769 0.353665 0.150990 0.01 . .
10 C 8h 0.761231 0.646335 0.849010 0.01 . .
11 N 8h 0.210565 0.905674 0.207530 0.01 . .
12 N 8h 0.710565 0.594326 0.707530 0.01 . .
13 N 8h 0.173064 0.286395 0.000000 0.01 . .
14 N 8h 0.210565 0.905674 0.792470 0.01 . .
15 N 8h 0.289435 0.405674 0.292470 0.01 . .
16 N 8h 0.326936 0.786395 0.500000 0.01 . .
17 N 8h 0.289435 0.405674 0.707530 0.01 . .
18 N 8h 0.789435 0.094326 0.792470 0.01 . .
19 N 4g 0.826936 0.713605 0.000000 0.01 . .
20 N 4g 0.789435 0.094326 0.207530 0.01 . .
21 N 4g 0.673064 0.213605 0.500000 0.01 . .
22 N 4g 0.710565 0.594326 0.292470 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 2a 2 Mn 2a 6.15 .
1 Mn 2a 3 C 8h 3.28 .
1 Mn 2a 4 C 8h 3.28 .
1 Mn 2a 5 C 8h 3.23 .
1 Mn 2a 6 C 8h 3.28 .
1 Mn 2a 7 C 8h 3.23 .
1 Mn 2a 8 C 8h 3.28 .
1 Mn 2a 9 C 8h 3.23 .
1 Mn 2a 10 C 8h 3.23 .
1 Mn 2a 11 N 8h 2.16 .
1 Mn 2a 12 N 8h 4.15 .
1 Mn 2a 13 N 8h 2.39 .
1 Mn 2a 14 N 8h 2.16 .
1 Mn 2a 15 N 8h 4.15 .
1 Mn 2a 16 N 8h 4.57 .
1 Mn 2a 17 N 8h 4.15 .
1 Mn 2a 18 N 8h 2.16 .
1 Mn 2a 19 N 4g 2.39 .
1 Mn 2a 20 N 4g 2.16 .
1 Mn 2a 21 N 4g 4.57 .
1 Mn 2a 22 N 4g 4.15 .
2 Mn 2a 3 C 8h 3.23 .
2 Mn 2a 4 C 8h 3.23 .
2 Mn 2a 5 C 8h 3.28 .
2 Mn 2a 6 C 8h 3.23 .
2 Mn 2a 7 C 8h 3.28 .
2 Mn 2a 8 C 8h 3.23 .
2 Mn 2a 9 C 8h 3.28 .
2 Mn 2a 10 C 8h 3.28 .
2 Mn 2a 11 N 8h 4.15 .
2 Mn 2a 12 N 8h 2.16 .
2 Mn 2a 13 N 8h 4.57 .
2 Mn 2a 14 N 8h 4.15 .
2 Mn 2a 15 N 8h 2.16 .
2 Mn 2a 16 N 8h 2.39 .
2 Mn 2a 17 N 8h 2.16 .
2 Mn 2a 18 N 8h 4.15 .
2 Mn 2a 19 N 4g 4.57 .
2 Mn 2a 20 N 4g 4.15 .
2 Mn 2a 21 N 4g 2.39 .
2 Mn 2a 22 N 4g 2.16 .
3 C 8h 4 C 8h 2.27 .
3 C 8h 5 C 8h 5.13 .
3 C 8h 6 C 8h 3.70 .
3 C 8h 7 C 8h 4.01 .
3 C 8h 8 C 8h 4.34 .
3 C 8h 9 C 8h 3.79 .
3 C 8h 10 C 8h 5.29 .
3 C 8h 11 N 8h 3.62 .
3 C 8h 12 N 8h 4.29 .
3 C 8h 13 N 8h 3.92 .
3 C 8h 14 N 8h 4.80 .
3 C 8h 15 N 8h 3.44 .
3 C 8h 16 N 8h 3.89 .
3 C 8h 17 N 8h 4.35 .
3 C 8h 18 N 8h 3.37 .
3 C 8h 19 N 4g 4.19 .
3 C 8h 20 N 4g 1.18 .
3 C 8h 21 N 4g 1.31 .
3 C 8h 22 N 4g 3.37 .
4 C 8h 5 C 8h 3.79 .
4 C 8h 6 C 8h 4.34 .
4 C 8h 7 C 8h 5.29 .
4 C 8h 8 C 8h 3.70 .
4 C 8h 9 C 8h 5.13 .
4 C 8h 10 C 8h 4.01 .
4 C 8h 11 N 8h 4.80 .
4 C 8h 12 N 8h 3.37 .
4 C 8h 13 N 8h 3.92 .
4 C 8h 14 N 8h 3.62 .
4 C 8h 15 N 8h 4.35 .
4 C 8h 16 N 8h 3.89 .
4 C 8h 17 N 8h 3.44 .
4 C 8h 18 N 8h 1.18 .
4 C 8h 19 N 4g 4.19 .
4 C 8h 20 N 4g 3.37 .
4 C 8h 21 N 4g 1.31 .
4 C 8h 22 N 4g 4.29 .
5 C 8h 6 C 8h 5.29 .
5 C 8h 7 C 8h 4.34 .
5 C 8h 8 C 8h 4.01 .
5 C 8h 9 C 8h 2.27 .
5 C 8h 10 C 8h 3.70 .
5 C 8h 11 N 8h 4.29 .
5 C 8h 12 N 8h 3.62 .
5 C 8h 13 N 8h 1.31 .
5 C 8h 14 N 8h 3.37 .
5 C 8h 15 N 8h 3.37 .
5 C 8h 16 N 8h 4.19 .
5 C 8h 17 N 8h 1.18 .
5 C 8h 18 N 8h 3.44 .
5 C 8h 19 N 4g 3.89 .
5 C 8h 20 N 4g 4.35 .
5 C 8h 21 N 4g 3.92 .
5 C 8h 22 N 4g 4.80 .
6 C 8h 7 C 8h 3.79 .
6 C 8h 8 C 8h 2.27 .
6 C 8h 9 C 8h 4.01 .
6 C 8h 10 C 8h 5.13 .
6 C 8h 11 N 8h 1.18 .
6 C 8h 12 N 8h 4.35 .
6 C 8h 13 N 8h 4.19 .
6 C 8h 14 N 8h 3.37 .
6 C 8h 15 N 8h 3.37 .
6 C 8h 16 N 8h 1.31 .
6 C 8h 17 N 8h 4.29 .
6 C 8h 18 N 8h 4.80 .
6 C 8h 19 N 4g 3.92 .
6 C 8h 20 N 4g 3.62 .
6 C 8h 21 N 4g 3.89 .
6 C 8h 22 N 4g 3.44 .
7 C 8h 8 C 8h 5.13 .
7 C 8h 9 C 8h 3.70 .
7 C 8h 10 C 8h 2.27 .
7 C 8h 11 N 8h 3.44 .
7 C 8h 12 N 8h 3.37 .
7 C 8h 13 N 8h 3.89 .
7 C 8h 14 N 8h 4.35 .
7 C 8h 15 N 8h 3.62 .
7 C 8h 16 N 8h 3.92 .
7 C 8h 17 N 8h 4.80 .
7 C 8h 18 N 8h 4.29 .
7 C 8h 19 N 4g 1.31 .
7 C 8h 20 N 4g 3.37 .
7 C 8h 21 N 4g 4.19 .
7 C 8h 22 N 4g 1.18 .
8 C 8h 9 C 8h 5.29 .
8 C 8h 10 C 8h 3.79 .
8 C 8h 11 N 8h 3.37 .
8 C 8h 12 N 8h 3.44 .
8 C 8h 13 N 8h 4.19 .
8 C 8h 14 N 8h 1.18 .
8 C 8h 15 N 8h 4.29 .
8 C 8h 16 N 8h 1.31 .
8 C 8h 17 N 8h 3.37 .
8 C 8h 18 N 8h 3.62 .
8 C 8h 19 N 4g 3.92 .
8 C 8h 20 N 4g 4.80 .
8 C 8h 21 N 4g 3.89 .
8 C 8h 22 N 4g 4.35 .
9 C 8h 10 C 8h 4.34 .
9 C 8h 11 N 8h 3.37 .
9 C 8h 12 N 8h 4.80 .
9 C 8h 13 N 8h 1.31 .
9 C 8h 14 N 8h 4.29 .
9 C 8h 15 N 8h 1.18 .
9 C 8h 16 N 8h 4.19 .
9 C 8h 17 N 8h 3.37 .
9 C 8h 18 N 8h 4.35 .
9 C 8h 19 N 4g 3.89 .
9 C 8h 20 N 4g 3.44 .
9 C 8h 21 N 4g 3.92 .
9 C 8h 22 N 4g 3.62 .
10 C 8h 11 N 8h 4.35 .
10 C 8h 12 N 8h 1.18 .
10 C 8h 13 N 8h 3.89 .
10 C 8h 14 N 8h 3.44 .
10 C 8h 15 N 8h 4.80 .
10 C 8h 16 N 8h 3.92 .
10 C 8h 17 N 8h 3.62 .
10 C 8h 18 N 8h 3.37 .
10 C 8h 19 N 4g 1.31 .
10 C 8h 20 N 4g 4.29 .
10 C 8h 21 N 4g 4.19 .
10 C 8h 22 N 4g 3.37 .
11 N 8h 12 N 8h 5.41 .
11 N 8h 13 N 8h 3.24 .
11 N 8h 14 N 8h 3.12 .
11 N 8h 15 N 8h 3.81 .
11 N 8h 16 N 8h 2.48 .
11 N 8h 17 N 8h 5.31 .
11 N 8h 18 N 8h 4.32 .
11 N 8h 19 N 4g 3.20 .
11 N 8h 20 N 4g 2.99 .
11 N 8h 21 N 4g 4.30 .
11 N 8h 22 N 4g 3.95 .
12 N 8h 13 N 8h 4.30 .
12 N 8h 14 N 8h 3.95 .
12 N 8h 15 N 8h 4.32 .
12 N 8h 16 N 8h 3.20 .
12 N 8h 17 N 8h 2.99 .
12 N 8h 18 N 8h 3.81 .
12 N 8h 19 N 4g 2.48 .
12 N 8h 20 N 4g 5.31 .
12 N 8h 21 N 4g 3.24 .
12 N 8h 22 N 4g 3.12 .
13 N 8h 14 N 8h 3.24 .
13 N 8h 15 N 8h 2.48 .
13 N 8h 16 N 8h 5.38 .
13 N 8h 17 N 8h 2.48 .
13 N 8h 18 N 8h 3.20 .
13 N 8h 19 N 4g 3.85 .
13 N 8h 20 N 4g 3.20 .
13 N 8h 21 N 4g 4.92 .
13 N 8h 22 N 4g 4.30 .
14 N 8h 15 N 8h 5.31 .
14 N 8h 16 N 8h 2.48 .
14 N 8h 17 N 8h 3.81 .
14 N 8h 18 N 8h 2.99 .
14 N 8h 19 N 4g 3.20 .
14 N 8h 20 N 4g 4.32 .
14 N 8h 21 N 4g 4.30 .
14 N 8h 22 N 4g 5.41 .
15 N 8h 16 N 8h 3.24 .
15 N 8h 17 N 8h 3.12 .
15 N 8h 18 N 8h 5.41 .
15 N 8h 19 N 4g 4.30 .
15 N 8h 20 N 4g 3.95 .
15 N 8h 21 N 4g 3.20 .
15 N 8h 22 N 4g 2.99 .
16 N 8h 17 N 8h 3.24 .
16 N 8h 18 N 8h 4.30 .
16 N 8h 19 N 4g 4.92 .
16 N 8h 20 N 4g 4.30 .
16 N 8h 21 N 4g 3.85 .
16 N 8h 22 N 4g 3.20 .
17 N 8h 18 N 8h 3.95 .
17 N 8h 19 N 4g 4.30 .
17 N 8h 20 N 4g 5.41 .
17 N 8h 21 N 4g 3.20 .
17 N 8h 22 N 4g 4.32 .
18 N 8h 19 N 4g 3.24 .
18 N 8h 20 N 4g 3.12 .
18 N 8h 21 N 4g 2.48 .
18 N 8h 22 N 4g 5.31 .
19 N 4g 20 N 4g 3.24 .
19 N 4g 21 N 4g 5.38 .
19 N 4g 22 N 4g 2.48 .
20 N 4g 21 N 4g 2.48 .
20 N 4g 22 N 4g 3.81 .
21 N 4g 22 N 4g 3.24 .
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-581026
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