Material:

Mn2(CN2)3

ID:

MMD-2986

Explore database:

Compounds with the same formula: Mn2(CN2)3 (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

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Mn2(CN2)3

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

6

Structure search

MP

Lattice parameters:

a (Å)

17.3105

b (Å)

3.3235

c (Å)

5.1291

α (deg.)

90.000

β (deg.)

91.667

γ (deg.)

90.000

Volume (Å3)

294.956

Density (g/cm3)

2.589

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

99.5 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: Mn2(CN2)3

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

16.00 μB/cell

Averaged magnetic moment

0.73 μB/atom

Magnetic polarization, Js = μ0Ms

0.63 T (= 501.3 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 4i 0.827703 0.000000 0.624392 3.14 . .
2 Mn 4i 0.672297 0.500000 0.375608 3.14 . .
3 Mn 4i 0.327703 0.500000 0.624392 3.14 . .
4 Mn 4i 0.172297 0.000000 0.375608 3.14 . .
5 C 4i 0.683768 0.000000 0.882455 0.04 . .
6 C 4i 0.816232 0.500000 0.117545 0.04 . .
7 C 4i 0.000000 0.000000 0.500000 0.02 . .
8 C 4i 0.183768 0.500000 0.882455 0.04 . .
9 C 2c 0.316232 0.000000 0.117545 0.04 . .
10 C 2c 0.500000 0.500000 0.500000 0.02 . .
11 N 4i 0.835819 0.500000 0.890777 -0.01 . .
12 N 4i 0.664181 0.000000 0.109223 -0.01 . .
13 N 4i 0.793230 0.500000 0.347333 -0.02 . .
14 N 4i 0.706770 0.000000 0.652667 -0.02 . .
15 N 4i 0.929776 0.000000 0.516955 0.03 . .
16 N 4i 0.570224 0.500000 0.483045 0.03 . .
17 N 4i 0.335819 0.000000 0.890777 -0.01 . .
18 N 4i 0.164181 0.500000 0.109223 -0.01 . .
19 N 4i 0.293230 0.000000 0.347333 -0.02 . .
20 N 4i 0.206770 0.500000 0.652667 -0.02 . .
21 N 4i 0.429776 0.500000 0.516955 0.03 . .
22 N 4i 0.070224 0.000000 0.483045 0.03 . .
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 4i 2 Mn 4i 3.38 .
1 Mn 4i 3 Mn 4i 8.81 .
1 Mn 4i 4 Mn 4i 6.14 .
1 Mn 4i 5 C 4i 2.86 .
1 Mn 4i 6 C 4i 3.04 .
1 Mn 4i 7 C 4i 3.07 .
1 Mn 4i 8 C 4i 6.48 .
1 Mn 4i 9 C 2c 8.76 .
1 Mn 4i 10 C 2c 5.93 .
1 Mn 4i 11 N 4i 2.15 .
1 Mn 4i 12 N 4i 3.82 .
1 Mn 4i 13 N 4i 2.26 .
1 Mn 4i 14 N 4i 2.10 .
1 Mn 4i 15 N 4i 1.87 .
1 Mn 4i 16 N 4i 4.79 .
1 Mn 4i 17 N 4i 8.66 .
1 Mn 4i 18 N 4i 6.48 .
1 Mn 4i 19 N 4i 8.22 .
1 Mn 4i 20 N 4i 6.77 .
1 Mn 4i 21 N 4i 7.09 .
1 Mn 4i 22 N 4i 4.28 .
2 Mn 4i 3 Mn 4i 6.14 .
2 Mn 4i 4 Mn 4i 8.81 .
2 Mn 4i 5 C 4i 3.04 .
2 Mn 4i 6 C 4i 2.86 .
2 Mn 4i 7 C 4i 5.93 .
2 Mn 4i 8 C 4i 8.76 .
2 Mn 4i 9 C 2c 6.48 .
2 Mn 4i 10 C 2c 3.07 .
2 Mn 4i 11 N 4i 3.82 .
2 Mn 4i 12 N 4i 2.15 .
2 Mn 4i 13 N 4i 2.10 .
2 Mn 4i 14 N 4i 2.26 .
2 Mn 4i 15 N 4i 4.79 .
2 Mn 4i 16 N 4i 1.87 .
2 Mn 4i 17 N 4i 6.48 .
2 Mn 4i 18 N 4i 8.66 .
2 Mn 4i 19 N 4i 6.77 .
2 Mn 4i 20 N 4i 8.22 .
2 Mn 4i 21 N 4i 4.28 .
2 Mn 4i 22 N 4i 7.09 .
3 Mn 4i 4 Mn 4i 3.38 .
3 Mn 4i 5 C 4i 6.48 .
3 Mn 4i 6 C 4i 8.76 .
3 Mn 4i 7 C 4i 5.93 .
3 Mn 4i 8 C 4i 2.86 .
3 Mn 4i 9 C 2c 3.04 .
3 Mn 4i 10 C 2c 3.07 .
3 Mn 4i 11 N 4i 8.66 .
3 Mn 4i 12 N 4i 6.48 .
3 Mn 4i 13 N 4i 8.22 .
3 Mn 4i 14 N 4i 6.77 .
3 Mn 4i 15 N 4i 7.09 .
3 Mn 4i 16 N 4i 4.28 .
3 Mn 4i 17 N 4i 2.15 .
3 Mn 4i 18 N 4i 3.82 .
3 Mn 4i 19 N 4i 2.26 .
3 Mn 4i 20 N 4i 2.10 .
3 Mn 4i 21 N 4i 1.87 .
3 Mn 4i 22 N 4i 4.79 .
4 Mn 4i 5 C 4i 8.76 .
4 Mn 4i 6 C 4i 6.48 .
4 Mn 4i 7 C 4i 3.07 .
4 Mn 4i 8 C 4i 3.04 .
4 Mn 4i 9 C 2c 2.86 .
4 Mn 4i 10 C 2c 5.93 .
4 Mn 4i 11 N 4i 6.48 .
4 Mn 4i 12 N 4i 8.66 .
4 Mn 4i 13 N 4i 6.77 .
4 Mn 4i 14 N 4i 8.22 .
4 Mn 4i 15 N 4i 4.28 .
4 Mn 4i 16 N 4i 7.09 .
4 Mn 4i 17 N 4i 3.82 .
4 Mn 4i 18 N 4i 2.15 .
4 Mn 4i 19 N 4i 2.10 .
4 Mn 4i 20 N 4i 2.26 .
4 Mn 4i 21 N 4i 4.79 .
4 Mn 4i 22 N 4i 1.87 .
5 C 4i 6 C 4i 3.05 .
5 C 4i 7 C 4i 5.87 .
5 C 4i 8 C 4i 8.81 .
5 C 4i 9 C 2c 6.51 .
5 C 4i 10 C 2c 4.05 .
5 C 4i 11 N 4i 3.11 .
5 C 4i 12 N 4i 1.22 .
5 C 4i 13 N 4i 3.43 .
5 C 4i 14 N 4i 1.25 .
5 C 4i 15 N 4i 4.70 .
5 C 4i 16 N 4i 3.25 .
5 C 4i 17 N 4i 6.02 .
5 C 4i 18 N 4i 8.53 .
5 C 4i 19 N 4i 7.22 .
5 C 4i 20 N 4i 8.47 .
5 C 4i 21 N 4i 5.01 .
5 C 4i 22 N 4i 7.05 .
6 C 4i 7 C 4i 4.05 .
6 C 4i 8 C 4i 6.51 .
6 C 4i 9 C 2c 8.81 .
6 C 4i 10 C 2c 5.87 .
6 C 4i 11 N 4i 1.22 .
6 C 4i 12 N 4i 3.11 .
6 C 4i 13 N 4i 1.25 .
6 C 4i 14 N 4i 3.43 .
6 C 4i 15 N 4i 3.25 .
6 C 4i 16 N 4i 4.70 .
6 C 4i 17 N 4i 8.53 .
6 C 4i 18 N 4i 6.02 .
6 C 4i 19 N 4i 8.47 .
6 C 4i 20 N 4i 7.22 .
6 C 4i 21 N 4i 7.05 .
6 C 4i 22 N 4i 5.01 .
7 C 4i 8 C 4i 4.05 .
7 C 4i 9 C 2c 5.87 .
7 C 4i 10 C 2c 8.81 .
7 C 4i 11 N 4i 3.90 .
7 C 4i 12 N 4i 6.09 .
7 C 4i 13 N 4i 4.00 .
7 C 4i 14 N 4i 5.16 .
7 C 4i 15 N 4i 1.22 .
7 C 4i 16 N 4i 7.62 .
7 C 4i 17 N 4i 6.09 .
7 C 4i 18 N 4i 3.90 .
7 C 4i 19 N 4i 5.16 .
7 C 4i 20 N 4i 4.00 .
7 C 4i 21 N 4i 7.62 .
7 C 4i 22 N 4i 1.22 .
8 C 4i 9 C 2c 3.05 .
8 C 4i 10 C 2c 5.87 .
8 C 4i 11 N 4i 6.02 .
8 C 4i 12 N 4i 8.53 .
8 C 4i 13 N 4i 7.22 .
8 C 4i 14 N 4i 8.47 .
8 C 4i 15 N 4i 5.01 .
8 C 4i 16 N 4i 7.05 .
8 C 4i 17 N 4i 3.11 .
8 C 4i 18 N 4i 1.22 .
8 C 4i 19 N 4i 3.43 .
8 C 4i 20 N 4i 1.25 .
8 C 4i 21 N 4i 4.70 .
8 C 4i 22 N 4i 3.25 .
9 C 2c 10 C 2c 4.05 .
9 C 2c 11 N 4i 8.53 .
9 C 2c 12 N 4i 6.02 .
9 C 2c 13 N 4i 8.47 .
9 C 2c 14 N 4i 7.22 .
9 C 2c 15 N 4i 7.05 .
9 C 2c 16 N 4i 5.01 .
9 C 2c 17 N 4i 1.22 .
9 C 2c 18 N 4i 3.11 .
9 C 2c 19 N 4i 1.25 .
9 C 2c 20 N 4i 3.43 .
9 C 2c 21 N 4i 3.25 .
9 C 2c 22 N 4i 4.70 .
10 C 2c 11 N 4i 6.09 .
10 C 2c 12 N 4i 3.90 .
10 C 2c 13 N 4i 5.16 .
10 C 2c 14 N 4i 4.00 .
10 C 2c 15 N 4i 7.62 .
10 C 2c 16 N 4i 1.22 .
10 C 2c 17 N 4i 3.90 .
10 C 2c 18 N 4i 6.09 .
10 C 2c 19 N 4i 4.00 .
10 C 2c 20 N 4i 5.16 .
10 C 2c 21 N 4i 1.22 .
10 C 2c 22 N 4i 7.62 .
11 N 4i 12 N 4i 3.61 .
11 N 4i 13 N 4i 2.48 .
11 N 4i 14 N 4i 3.01 .
11 N 4i 15 N 4i 3.04 .
11 N 4i 16 N 4i 5.00 .
11 N 4i 17 N 4i 8.81 .
11 N 4i 18 N 4i 5.76 .
11 N 4i 19 N 4i 8.36 .
11 N 4i 20 N 4i 6.57 .
11 N 4i 21 N 4i 7.23 .
11 N 4i 22 N 4i 4.91 .
12 N 4i 13 N 4i 3.01 .
12 N 4i 14 N 4i 2.48 .
12 N 4i 15 N 4i 5.00 .
12 N 4i 16 N 4i 3.04 .
12 N 4i 17 N 4i 5.76 .
12 N 4i 18 N 4i 8.81 .
12 N 4i 19 N 4i 6.57 .
12 N 4i 20 N 4i 8.36 .
12 N 4i 21 N 4i 4.91 .
12 N 4i 22 N 4i 7.23 .
13 N 4i 14 N 4i 2.76 .
13 N 4i 15 N 4i 3.00 .
13 N 4i 16 N 4i 3.94 .
13 N 4i 17 N 4i 8.36 .
13 N 4i 18 N 4i 6.57 .
13 N 4i 19 N 4i 8.81 .
13 N 4i 20 N 4i 7.28 .
13 N 4i 21 N 4i 6.38 .
13 N 4i 22 N 4i 5.10 .
14 N 4i 15 N 4i 3.94 .
14 N 4i 16 N 4i 3.00 .
14 N 4i 17 N 4i 6.57 .
14 N 4i 18 N 4i 8.36 .
14 N 4i 19 N 4i 7.28 .
14 N 4i 20 N 4i 8.81 .
14 N 4i 21 N 4i 5.10 .
14 N 4i 22 N 4i 6.38 .
15 N 4i 16 N 4i 6.44 .
15 N 4i 17 N 4i 7.23 .
15 N 4i 18 N 4i 4.91 .
15 N 4i 19 N 4i 6.38 .
15 N 4i 20 N 4i 5.10 .
15 N 4i 21 N 4i 8.81 .
15 N 4i 22 N 4i 2.44 .
16 N 4i 17 N 4i 4.91 .
16 N 4i 18 N 4i 7.23 .
16 N 4i 19 N 4i 5.10 .
16 N 4i 20 N 4i 6.38 .
16 N 4i 21 N 4i 2.44 .
16 N 4i 22 N 4i 8.81 .
17 N 4i 18 N 4i 3.61 .
17 N 4i 19 N 4i 2.48 .
17 N 4i 20 N 4i 3.01 .
17 N 4i 21 N 4i 3.04 .
17 N 4i 22 N 4i 5.00 .
18 N 4i 19 N 4i 3.01 .
18 N 4i 20 N 4i 2.48 .
18 N 4i 21 N 4i 5.00 .
18 N 4i 22 N 4i 3.04 .
19 N 4i 20 N 4i 2.76 .
19 N 4i 21 N 4i 3.00 .
19 N 4i 22 N 4i 3.94 .
20 N 4i 21 N 4i 3.94 .
20 N 4i 22 N 4i 3.00 .
21 N 4i 22 N 4i 6.44 .
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) = (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-1247177
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