Material:

Ti(CoN)4

ID:

MMD-1893

Explore database:

Compounds with the same formula: Ti(CoN)4 (1 entry found)
Compounds with the same elements: Ti-Co-N (4 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

Ti(CoN)4

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

9

Structure search

MP

Lattice parameters:

a (Å)

4.8728

b (Å)

5.0001

c (Å)

7.6407

α (deg.)

72.953

β (deg.)

81.674

γ (deg.)

69.558

Volume (Å3)

166.588

Density (g/cm3)

6.771

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-75.5 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: Ti(CoN)4

1 entry found

Compounds with the same elements: Ti-Co-N

4 entries found

Binary compounds in Ti-Co system

7 entries found

Binary compounds in Ti-N system

No entries found

Binary compounds in Co-N system

183 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Ti 2i 0.713998 0.868260 0.780227 -0.00 . .
2 Ti 2i 0.286002 0.131740 0.219773 -0.00 . .
3 Co 2i 0.762874 0.597877 0.216864 0.00 . .
4 Co 2i 0.237126 0.402123 0.783136 0.00 . .
5 Co 2i 0.748313 0.272583 0.955190 -0.00 . .
6 Co 2i 0.251687 0.727417 0.044810 -0.00 . .
7 Co 2i 0.746356 0.454954 0.598492 -0.00 . .
8 Co 2i 0.253644 0.545046 0.401508 -0.00 . .
9 Co 2i 0.253852 0.953325 0.598884 -0.00 . .
10 Co 2i 0.746148 0.046675 0.401116 -0.00 . .
11 N 2i 0.989124 0.715823 0.582921 0.00 . .
12 N 2i 0.010876 0.284177 0.417079 0.00 . .
13 N 2i 0.846729 0.860041 0.013603 0.00 . .
14 N 2i 0.153271 0.139959 0.986397 0.00 . .
15 N 2i 0.454633 0.629912 0.813128 0.00 . .
16 N 2i 0.545367 0.370088 0.186872 0.00 . .
17 N 2i 0.515027 0.787472 0.405626 0.00 . .
18 N 2i 0.484973 0.212528 0.594374 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 Ti 2i 2 Ti 2i 4.00 .
1 Ti 2i 3 Co 2i 3.22 .
1 Ti 2i 4 Co 2i 2.79 .
1 Ti 2i 5 Co 2i 2.79 .
1 Ti 2i 6 Co 2i 2.93 .
1 Ti 2i 7 Co 2i 2.76 .
1 Ti 2i 8 Co 2i 3.93 .
1 Ti 2i 9 Co 2i 2.65 .
1 Ti 2i 10 Co 2i 2.77 .
1 Ti 2i 11 N 2i 2.01 .
1 Ti 2i 12 N 2i 3.42 .
1 Ti 2i 13 N 2i 1.97 .
1 Ti 2i 14 N 2i 3.03 .
1 Ti 2i 15 N 2i 1.97 .
1 Ti 2i 16 N 2i 3.56 .
1 Ti 2i 17 N 2i 3.32 .
1 Ti 2i 18 N 2i 1.98 .
2 Ti 2i 3 Co 2i 2.79 .
2 Ti 2i 4 Co 2i 3.22 .
2 Ti 2i 5 Co 2i 2.93 .
2 Ti 2i 6 Co 2i 2.79 .
2 Ti 2i 7 Co 2i 3.93 .
2 Ti 2i 8 Co 2i 2.76 .
2 Ti 2i 9 Co 2i 2.77 .
2 Ti 2i 10 Co 2i 2.65 .
2 Ti 2i 11 N 2i 3.42 .
2 Ti 2i 12 N 2i 2.01 .
2 Ti 2i 13 N 2i 3.03 .
2 Ti 2i 14 N 2i 1.97 .
2 Ti 2i 15 N 2i 3.56 .
2 Ti 2i 16 N 2i 1.97 .
2 Ti 2i 17 N 2i 1.98 .
2 Ti 2i 18 N 2i 3.32 .
3 Co 2i 4 Co 2i 3.92 .
3 Co 2i 5 Co 2i 2.95 .
3 Co 2i 6 Co 2i 2.74 .
3 Co 2i 7 Co 2i 2.79 .
3 Co 2i 8 Co 2i 2.73 .
3 Co 2i 9 Co 2i 3.96 .
3 Co 2i 10 Co 2i 2.73 .
3 Co 2i 11 N 2i 3.42 .
3 Co 2i 12 N 2i 2.02 .
3 Co 2i 13 N 2i 1.81 .
3 Co 2i 14 N 2i 3.21 .
3 Co 2i 15 N 2i 3.56 .
3 Co 2i 16 N 2i 1.88 .
3 Co 2i 17 N 2i 1.98 .
3 Co 2i 18 N 2i 3.36 .
4 Co 2i 5 Co 2i 2.74 .
4 Co 2i 6 Co 2i 2.95 .
4 Co 2i 7 Co 2i 2.73 .
4 Co 2i 8 Co 2i 2.79 .
4 Co 2i 9 Co 2i 2.73 .
4 Co 2i 10 Co 2i 3.96 .
4 Co 2i 11 N 2i 2.02 .
4 Co 2i 12 N 2i 3.42 .
4 Co 2i 13 N 2i 3.21 .
4 Co 2i 14 N 2i 1.81 .
4 Co 2i 15 N 2i 1.88 .
4 Co 2i 16 N 2i 3.56 .
4 Co 2i 17 N 2i 3.36 .
4 Co 2i 18 N 2i 1.98 .
5 Co 2i 6 Co 2i 2.84 .
5 Co 2i 7 Co 2i 2.61 .
5 Co 2i 8 Co 2i 4.16 .
5 Co 2i 9 Co 2i 3.73 .
5 Co 2i 10 Co 2i 3.26 .
5 Co 2i 11 N 2i 3.40 .
5 Co 2i 12 N 2i 3.95 .
5 Co 2i 13 N 2i 1.87 .
5 Co 2i 14 N 2i 1.88 .
5 Co 2i 15 N 2i 1.99 .
5 Co 2i 16 N 2i 2.00 .
5 Co 2i 17 N 2i 3.86 .
5 Co 2i 18 N 2i 3.33 .
6 Co 2i 7 Co 2i 4.16 .
6 Co 2i 8 Co 2i 2.61 .
6 Co 2i 9 Co 2i 3.26 .
6 Co 2i 10 Co 2i 3.73 .
6 Co 2i 11 N 2i 3.95 .
6 Co 2i 12 N 2i 3.40 .
6 Co 2i 13 N 2i 1.88 .
6 Co 2i 14 N 2i 1.87 .
6 Co 2i 15 N 2i 2.00 .
6 Co 2i 16 N 2i 1.99 .
6 Co 2i 17 N 2i 3.33 .
6 Co 2i 18 N 2i 3.86 .
7 Co 2i 8 Co 2i 2.81 .
7 Co 2i 9 Co 2i 2.79 .
7 Co 2i 10 Co 2i 2.87 .
7 Co 2i 11 N 2i 2.02 .
7 Co 2i 12 N 2i 1.93 .
7 Co 2i 13 N 2i 3.61 .
7 Co 2i 14 N 2i 3.46 .
7 Co 2i 15 N 2i 2.18 .
7 Co 2i 16 N 2i 3.60 .
7 Co 2i 17 N 2i 1.99 .
7 Co 2i 18 N 2i 2.05 .
8 Co 2i 9 Co 2i 2.87 .
8 Co 2i 10 Co 2i 2.79 .
8 Co 2i 11 N 2i 1.93 .
8 Co 2i 12 N 2i 2.02 .
8 Co 2i 13 N 2i 3.46 .
8 Co 2i 14 N 2i 3.61 .
8 Co 2i 15 N 2i 3.60 .
8 Co 2i 16 N 2i 2.18 .
8 Co 2i 17 N 2i 2.05 .
8 Co 2i 18 N 2i 1.99 .
9 Co 2i 10 Co 2i 2.75 .
9 Co 2i 11 N 2i 2.07 .
9 Co 2i 12 N 2i 1.96 .
9 Co 2i 13 N 2i 3.49 .
9 Co 2i 14 N 2i 3.28 .
9 Co 2i 15 N 2i 2.01 .
9 Co 2i 16 N 2i 3.63 .
9 Co 2i 17 N 2i 1.98 .
9 Co 2i 18 N 2i 1.98 .
10 Co 2i 11 N 2i 1.96 .
10 Co 2i 12 N 2i 2.07 .
10 Co 2i 13 N 2i 3.28 .
10 Co 2i 14 N 2i 3.49 .
10 Co 2i 15 N 2i 3.63 .
10 Co 2i 16 N 2i 2.01 .
10 Co 2i 17 N 2i 1.98 .
10 Co 2i 18 N 2i 1.98 .
11 N 2i 12 N 2i 2.77 .
11 N 2i 13 N 2i 3.49 .
11 N 2i 14 N 2i 3.51 .
11 N 2i 15 N 2i 2.91 .
11 N 2i 16 N 2i 3.96 .
11 N 2i 17 N 2i 2.71 .
11 N 2i 18 N 2i 2.80 .
12 N 2i 13 N 2i 3.51 .
12 N 2i 14 N 2i 3.49 .
12 N 2i 15 N 2i 3.96 .
12 N 2i 16 N 2i 2.91 .
12 N 2i 17 N 2i 2.80 .
12 N 2i 18 N 2i 2.71 .
13 N 2i 14 N 2i 2.33 .
13 N 2i 15 N 2i 3.13 .
13 N 2i 16 N 2i 3.04 .
13 N 2i 17 N 2i 3.18 .
13 N 2i 18 N 2i 3.55 .
14 N 2i 15 N 2i 3.04 .
14 N 2i 16 N 2i 3.13 .
14 N 2i 17 N 2i 3.55 .
14 N 2i 18 N 2i 3.18 .
15 N 2i 16 N 2i 2.80 .
15 N 2i 17 N 2i 2.98 .
15 N 2i 18 N 2i 2.95 .
16 N 2i 17 N 2i 2.95 .
16 N 2i 18 N 2i 2.98 .
17 N 2i 18 N 2i 2.85 .
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-1245662
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