Material:

Mn(C4N3)2

ID:

MMD-2985

Explore database:

Compounds with the same formula: Mn(C4N3)2 (2 entries 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

trigonal

Space group number

164

Hermann-Mauguin

P-3m1

Hall

-P 3 2"

Point group

-3m

Structure data:

Normalized formula

Mn(C4N3)2

The number of formula units per unit cell

1

The total number of atoms per unit cell

15

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

7.2298

b (Å)

7.2298

c (Å)

5.6918

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

257.650

Density (g/cm3)

1.515

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

308.5 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(C4N3)2

2 entries 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

1.00 μB/cell

Averaged magnetic moment

0.07 μB/atom

Magnetic polarization, Js = μ0Ms

0.05 T (= 39.8 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 1a 0.000000 0.000000 0.000000 0.80 . .
2 C 2d 0.333333 0.666667 0.246199 0.01 . .
3 C 2d 0.221796 0.778204 0.220665 -0.00 . .
4 C 6i 0.556408 0.778204 0.220665 -0.00 . .
5 C 6i 0.221796 0.443592 0.220665 -0.00 . .
6 C 6i 0.666667 0.333333 0.753801 0.01 . .
7 C 6i 0.778204 0.556408 0.779335 -0.00 . .
8 C 6i 0.778204 0.221796 0.779335 -0.00 . .
9 C 6i 0.443592 0.221796 0.779335 -0.00 . .
10 N 6i 0.129887 0.870113 0.181828 -0.00 . .
11 N 6i 0.740226 0.870113 0.181828 -0.00 . .
12 N 6i 0.129887 0.259774 0.181828 -0.00 . .
13 N 6i 0.870113 0.740226 0.818172 -0.00 . .
14 N 6i 0.870113 0.129887 0.818172 -0.00 . .
15 N 6i 0.259774 0.129887 0.818172 -0.00 . .
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 1a 2 C 2d 4.40 .
1 Mn 1a 3 C 2d 3.05 .
1 Mn 1a 4 C 6i 3.05 .
1 Mn 1a 5 C 6i 3.05 .
1 Mn 1a 6 C 6i 4.40 .
1 Mn 1a 7 C 6i 3.05 .
1 Mn 1a 8 C 6i 3.05 .
1 Mn 1a 9 C 6i 3.05 .
1 Mn 1a 10 N 6i 1.93 .
1 Mn 1a 11 N 6i 1.93 .
1 Mn 1a 12 N 6i 1.93 .
1 Mn 1a 13 N 6i 1.93 .
1 Mn 1a 14 N 6i 1.93 .
1 Mn 1a 15 N 6i 1.93 .
2 C 2d 3 C 2d 1.40 .
2 C 2d 4 C 6i 1.40 .
2 C 2d 5 C 6i 1.40 .
2 C 2d 6 C 6i 5.03 .
2 C 2d 7 C 6i 4.54 .
2 C 2d 8 C 6i 4.54 .
2 C 2d 9 C 6i 4.54 .
2 C 2d 10 N 6i 2.57 .
2 C 2d 11 N 6i 2.57 .
2 C 2d 12 N 6i 2.57 .
2 C 2d 13 N 6i 4.38 .
2 C 2d 14 N 6i 4.38 .
2 C 2d 15 N 6i 4.38 .
3 C 2d 4 C 6i 2.42 .
3 C 2d 5 C 6i 2.42 .
3 C 2d 6 C 6i 4.54 .
3 C 2d 7 C 6i 3.74 .
3 C 2d 8 C 6i 4.46 .
3 C 2d 9 C 6i 3.74 .
3 C 2d 10 N 6i 1.17 .
3 C 2d 11 N 6i 3.47 .
3 C 2d 12 N 6i 3.47 .
3 C 2d 13 N 6i 3.33 .
3 C 2d 14 N 6i 4.67 .
3 C 2d 15 N 6i 3.33 .
4 C 6i 5 C 6i 2.42 .
4 C 6i 6 C 6i 4.54 .
4 C 6i 7 C 6i 3.74 .
4 C 6i 8 C 6i 3.74 .
4 C 6i 9 C 6i 4.46 .
4 C 6i 10 N 6i 3.47 .
4 C 6i 11 N 6i 1.17 .
4 C 6i 12 N 6i 3.47 .
4 C 6i 13 N 6i 3.33 .
4 C 6i 14 N 6i 3.33 .
4 C 6i 15 N 6i 4.67 .
5 C 6i 6 C 6i 4.54 .
5 C 6i 7 C 6i 4.46 .
5 C 6i 8 C 6i 3.74 .
5 C 6i 9 C 6i 3.74 .
5 C 6i 10 N 6i 3.47 .
5 C 6i 11 N 6i 3.47 .
5 C 6i 12 N 6i 1.17 .
5 C 6i 13 N 6i 4.67 .
5 C 6i 14 N 6i 3.33 .
5 C 6i 15 N 6i 3.33 .
6 C 6i 7 C 6i 1.40 .
6 C 6i 8 C 6i 1.40 .
6 C 6i 9 C 6i 1.40 .
6 C 6i 10 N 6i 4.38 .
6 C 6i 11 N 6i 4.38 .
6 C 6i 12 N 6i 4.38 .
6 C 6i 13 N 6i 2.57 .
6 C 6i 14 N 6i 2.57 .
6 C 6i 15 N 6i 2.57 .
7 C 6i 8 C 6i 2.42 .
7 C 6i 9 C 6i 2.42 .
7 C 6i 10 N 6i 3.33 .
7 C 6i 11 N 6i 3.33 .
7 C 6i 12 N 6i 4.67 .
7 C 6i 13 N 6i 1.17 .
7 C 6i 14 N 6i 3.47 .
7 C 6i 15 N 6i 3.47 .
8 C 6i 9 C 6i 2.42 .
8 C 6i 10 N 6i 4.67 .
8 C 6i 11 N 6i 3.33 .
8 C 6i 12 N 6i 3.33 .
8 C 6i 13 N 6i 3.47 .
8 C 6i 14 N 6i 1.17 .
8 C 6i 15 N 6i 3.47 .
9 C 6i 10 N 6i 3.33 .
9 C 6i 11 N 6i 4.67 .
9 C 6i 12 N 6i 3.33 .
9 C 6i 13 N 6i 3.47 .
9 C 6i 14 N 6i 3.47 .
9 C 6i 15 N 6i 1.17 .
10 N 6i 11 N 6i 2.82 .
10 N 6i 12 N 6i 2.82 .
10 N 6i 13 N 6i 2.63 .
10 N 6i 14 N 6i 3.86 .
10 N 6i 15 N 6i 2.63 .
11 N 6i 12 N 6i 2.82 .
11 N 6i 13 N 6i 2.63 .
11 N 6i 14 N 6i 2.63 .
11 N 6i 15 N 6i 3.86 .
12 N 6i 13 N 6i 3.86 .
12 N 6i 14 N 6i 2.63 .
12 N 6i 15 N 6i 2.63 .
13 N 6i 14 N 6i 2.82 .
13 N 6i 15 N 6i 2.82 .
14 N 6i 15 N 6i 2.82 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-1246950
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: