Material:

Zr2Co15N

ID:

MMD-660

Explore database:

Compounds with the same formula: Zr2Co15N (1 entry found)
Compounds with the same elements: Zr-Co-N (79 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

Zr2Co15N

The number of formula units per unit cell

1

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

11

Structure search

AGA search

Lattice parameters:

a (Å)

8.1700

b (Å)

5.9560

c (Å)

4.6220

α (deg.)

104.385

β (deg.)

93.872

γ (deg.)

79.310

Volume (Å3)

214.022

Density (g/cm3)

8.383

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-111.6 meV/atom

Formation energy above hull

188.3 meV/atom

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Zr2Co15N

1 entry found

Compounds with the same elements: Zr-Co-N

79 entries found

Binary compounds in Zr-Co system

42 entries found

Binary compounds in Zr-N system

17 entries found

Binary compounds in Co-N system

183 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

21.54 μB/cell

Averaged magnetic moment

1.20 μB/atom

Magnetic polarization, Js = μ0Ms

1.17 T (= 931.1 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 N 1g 0.500000 0.500000 0.000000 0.05 . .
2 Co 1a 0.000000 0.000000 0.000000 1.41 . .
3 Co 2i 0.790560 0.803790 0.649580 1.59 . .
4 Co 2i 0.209440 0.196210 0.350420 1.59 . .
5 Co 2i 0.913990 0.373710 0.360840 1.51 . .
6 Co 2i 0.086010 0.626290 0.639160 1.51 . .
7 Co 2i 0.272130 0.949650 0.772270 1.43 . .
8 Co 2i 0.727870 0.050350 0.227730 1.43 . .
9 Co 1f 0.500000 0.000000 0.500000 1.59 . .
10 Co 1d -0.000000 0.000000 0.500000 1.43 . .
11 Co 2i 0.447870 0.211770 0.076930 1.42 . .
12 Co 2i 0.552130 0.788230 0.923070 1.42 . .
13 Co 2i 0.099310 0.324000 0.886280 1.59 . .
14 Co 2i 0.900690 0.676000 0.113720 1.59 . .
15 Co 2i 0.611240 0.559800 0.373690 1.31 . .
16 Co 2i 0.388760 0.440200 0.626310 1.31 . .
17 Zr 2i 0.265380 0.691560 0.195460 -0.15 . .
18 Zr 2i 0.734620 0.308440 0.804540 -0.15 . .
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 N 1g 2 Co 1a 4.59 .
1 N 1g 3 Co 2i 3.89 .
1 N 1g 4 Co 2i 3.89 .
1 N 1g 5 Co 2i 3.70 .
1 N 1g 6 Co 2i 3.70 .
1 N 1g 7 Co 2i 3.32 .
1 N 1g 8 Co 2i 3.32 .
1 N 1g 9 Co 1f 3.28 .
1 N 1g 10 Co 1d 4.92 .
1 N 1g 11 Co 2i 1.96 .
1 N 1g 12 Co 2i 1.96 .
1 N 1g 13 Co 2i 3.59 .
1 N 1g 14 Co 2i 3.59 .
1 N 1g 15 Co 2i 1.88 .
1 N 1g 16 Co 2i 1.88 .
1 N 1g 17 Zr 2i 2.17 .
1 N 1g 18 Zr 2i 2.17 .
2 Co 1a 3 Co 2i 2.52 .
2 Co 1a 4 Co 2i 2.52 .
2 Co 1a 5 Co 2i 2.44 .
2 Co 1a 6 Co 2i 2.44 .
2 Co 1a 7 Co 2i 2.46 .
2 Co 1a 8 Co 2i 2.46 .
2 Co 1a 9 Co 1f 4.56 .
2 Co 1a 10 Co 1d 2.31 .
2 Co 1a 11 Co 2i 4.05 .
2 Co 1a 12 Co 2i 4.05 .
2 Co 1a 13 Co 2i 2.41 .
2 Co 1a 14 Co 2i 2.41 .
2 Co 1a 15 Co 2i 4.26 .
2 Co 1a 16 Co 2i 4.26 .
2 Co 1a 17 Zr 2i 2.82 .
2 Co 1a 18 Zr 2i 2.82 .
3 Co 2i 4 Co 2i 4.50 .
3 Co 2i 5 Co 2i 2.62 .
3 Co 2i 6 Co 2i 2.45 .
3 Co 2i 7 Co 2i 4.16 .
3 Co 2i 8 Co 2i 2.69 .
3 Co 2i 9 Co 1f 2.57 .
3 Co 2i 10 Co 1d 2.46 .
3 Co 2i 11 Co 2i 3.67 .
3 Co 2i 12 Co 2i 2.42 .
3 Co 2i 13 Co 2i 3.77 .
3 Co 2i 14 Co 2i 2.51 .
3 Co 2i 15 Co 2i 2.35 .
3 Co 2i 16 Co 2i 4.24 .
3 Co 2i 17 Zr 2i 4.40 .
3 Co 2i 18 Zr 2i 2.87 .
4 Co 2i 5 Co 2i 2.45 .
4 Co 2i 6 Co 2i 2.62 .
4 Co 2i 7 Co 2i 2.69 .
4 Co 2i 8 Co 2i 4.16 .
4 Co 2i 9 Co 1f 2.57 .
4 Co 2i 10 Co 1d 2.46 .
4 Co 2i 11 Co 2i 2.42 .
4 Co 2i 12 Co 2i 3.67 .
4 Co 2i 13 Co 2i 2.51 .
4 Co 2i 14 Co 2i 3.77 .
4 Co 2i 15 Co 2i 4.24 .
4 Co 2i 16 Co 2i 2.35 .
4 Co 2i 17 Zr 2i 2.87 .
4 Co 2i 18 Zr 2i 4.40 .
5 Co 2i 6 Co 2i 2.34 .
5 Co 2i 7 Co 2i 4.15 .
5 Co 2i 8 Co 2i 2.60 .
5 Co 2i 9 Co 1f 4.49 .
5 Co 2i 10 Co 1d 2.44 .
5 Co 2i 11 Co 2i 4.15 .
5 Co 2i 12 Co 2i 4.09 .
5 Co 2i 13 Co 2i 2.67 .
5 Co 2i 14 Co 2i 2.34 .
5 Co 2i 15 Co 2i 2.51 .
5 Co 2i 16 Co 2i 4.05 .
5 Co 2i 17 Zr 2i 3.93 .
5 Co 2i 18 Zr 2i 2.74 .
6 Co 2i 7 Co 2i 2.60 .
6 Co 2i 8 Co 2i 4.15 .
6 Co 2i 9 Co 1f 4.49 .
6 Co 2i 10 Co 1d 2.44 .
6 Co 2i 11 Co 2i 4.09 .
6 Co 2i 12 Co 2i 4.15 .
6 Co 2i 13 Co 2i 2.34 .
6 Co 2i 14 Co 2i 2.67 .
6 Co 2i 15 Co 2i 4.05 .
6 Co 2i 16 Co 2i 2.51 .
6 Co 2i 17 Zr 2i 2.74 .
6 Co 2i 18 Zr 2i 3.93 .
7 Co 2i 8 Co 2i 4.22 .
7 Co 2i 9 Co 1f 2.42 .
7 Co 2i 10 Co 1d 2.49 .
7 Co 2i 11 Co 2i 2.44 .
7 Co 2i 12 Co 2i 2.44 .
7 Co 2i 13 Co 2i 2.36 .
7 Co 2i 14 Co 2i 4.26 .
7 Co 2i 15 Co 2i 3.56 .
7 Co 2i 16 Co 2i 2.93 .
7 Co 2i 17 Zr 2i 2.73 .
7 Co 2i 18 Zr 2i 4.51 .
8 Co 2i 9 Co 1f 2.42 .
8 Co 2i 10 Co 1d 2.49 .
8 Co 2i 11 Co 2i 2.44 .
8 Co 2i 12 Co 2i 2.44 .
8 Co 2i 13 Co 2i 4.26 .
8 Co 2i 14 Co 2i 2.36 .
8 Co 2i 15 Co 2i 2.93 .
8 Co 2i 16 Co 2i 3.56 .
8 Co 2i 17 Zr 2i 4.51 .
8 Co 2i 18 Zr 2i 2.73 .
9 Co 1f 10 Co 1d 4.08 .
9 Co 1f 11 Co 2i 2.55 .
9 Co 1f 12 Co 2i 2.55 .
9 Co 1f 13 Co 2i 3.79 .
9 Co 1f 14 Co 2i 3.79 .
9 Co 1f 15 Co 2i 2.54 .
9 Co 1f 16 Co 2i 2.54 .
9 Co 1f 17 Zr 2i 2.95 .
9 Co 1f 18 Zr 2i 2.95 .
10 Co 1d 11 Co 2i 4.56 .
10 Co 1d 12 Co 2i 4.56 .
10 Co 1d 13 Co 2i 2.50 .
10 Co 1d 14 Co 2i 2.50 .
10 Co 1d 15 Co 2i 4.28 .
10 Co 1d 16 Co 2i 4.28 .
10 Co 1d 17 Zr 2i 2.78 .
10 Co 1d 18 Zr 2i 2.78 .
11 Co 2i 12 Co 2i 2.45 .
11 Co 2i 13 Co 2i 2.93 .
11 Co 2i 14 Co 2i 4.44 .
11 Co 2i 15 Co 2i 2.71 .
11 Co 2i 16 Co 2i 2.60 .
11 Co 2i 17 Zr 2i 2.91 .
11 Co 2i 18 Zr 2i 2.94 .
12 Co 2i 13 Co 2i 4.44 .
12 Co 2i 14 Co 2i 2.93 .
12 Co 2i 15 Co 2i 2.60 .
12 Co 2i 16 Co 2i 2.71 .
12 Co 2i 17 Zr 2i 2.94 .
12 Co 2i 18 Zr 2i 2.91 .
13 Co 2i 14 Co 2i 2.45 .
13 Co 2i 15 Co 2i 4.53 .
13 Co 2i 16 Co 2i 2.99 .
13 Co 2i 17 Zr 2i 2.82 .
13 Co 2i 18 Zr 2i 2.99 .
14 Co 2i 15 Co 2i 2.99 .
14 Co 2i 16 Co 2i 4.53 .
14 Co 2i 17 Zr 2i 2.99 .
14 Co 2i 18 Zr 2i 2.82 .
15 Co 2i 16 Co 2i 2.52 .
15 Co 2i 17 Zr 2i 2.91 .
15 Co 2i 18 Zr 2i 2.81 .
16 Co 2i 17 Zr 2i 2.81 .
16 Co 2i 18 Zr 2i 2.91 .
17 Zr 2i 18 Zr 2i 4.34 .
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

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