NovoMag Database

Material:

Zr₂Co₁₂C

ID:

MMD-588

Explore database:

Compounds with the same formula: Zr₂Co₁₂C (4 entries found)

Compounds with the same elements: Zr-Co-C (55 entries found)

Space group:

Crystal system	monoclinic
Space group number	8
Hermann-Mauguin	Cm
Hall	C -2y
Point group	m

Structure data:

Normalized formula	Zr₂Co₁₂C
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	13
Structure search	AGA search

Lattice parameters:

a (Å)	9.5236
b (Å)	4.6390
c (Å)	4.8020
α (deg.)	118.844
β (deg.)	87.836
γ (deg.)	103.990
Volume (Å³)	179.543
Density (g/cm³)	8.339

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-105.0 meV/atom
Formation energy above hull	93.9 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Zr₂Co₁₂C	4 entries found
Compounds with the same elements: Zr-Co-C	55 entries found
Binary compounds in Zr-Co system	42 entries found
Binary compounds in Zr-C system	6 entries found
Binary compounds in Co-C system	2 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	14.30 μ_B/cell
Averaged magnetic moment	0.95 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.93 T (= 740.1 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	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 (μ_B)	E^soc₁₀₀ (meV)	E^soc₀₀₁ (meV)
1	C	1a	0.049520	0.208500	0.421690	-0.05	.	.
2	Co	2b	0.217210	0.997510	0.329060	1.10	.	.
3	Co	2b	0.216720	0.495130	0.327880	1.11	.	.
4	Co	1a	0.142320	0.464210	0.836690	1.21	.	.
5	Co	1a	0.761500	0.807670	0.917810	1.66	.	.
6	Co	1a	0.653760	0.250720	0.910290	1.41	.	.
7	Co	2b	0.664830	0.254400	0.408750	1.45	.	.
8	Co	2b	0.248720	0.010460	0.825770	1.47	.	.
9	Co	1a	0.443240	0.310340	0.233380	1.29	.	.
10	Co	1a	0.664980	0.756920	0.410080	1.45	.	.
11	Co	1a	0.011580	0.968970	0.982070	0.92	.	.
12	Co	1a	0.444350	0.943030	0.499350	1.26	.	.
13	Co	1a	0.882130	0.236470	0.651250	0.53	.	.
14	Zr	1a	0.448440	0.629460	0.867240	-0.23	.	.
15	Zr	1a	0.936130	0.593630	0.308380	-0.13	.	.

w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
E^soc_{100 (001)}: Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual E^soc values are temporarily not available while we perform maintenance.)

Terms and conditions

Site-resolved magnetic moments:

Pair-wise magnetic data:

site i			site j			distance (Å)	J_ij (meV)
1	C	1a	2	Co	2b	2.00	.
1	C	1a	3	Co	2b	2.00	.
1	C	1a	4	Co	1a	1.87	.
1	C	1a	5	Co	1a	3.25	.
1	C	1a	6	Co	1a	4.36	.
1	C	1a	7	Co	2b	3.73	.
1	C	1a	8	Co	2b	3.24	.
1	C	1a	9	Co	1a	3.79	.
1	C	1a	10	Co	1a	3.74	.
1	C	1a	11	Co	1a	1.85	.
1	C	1a	12	Co	1a	4.31	.
1	C	1a	13	Co	1a	1.90	.
1	C	1a	14	Zr	1a	3.98	.
1	C	1a	15	Zr	1a	2.56	.
2	Co	2b	3	Co	2b	2.31	.
2	Co	2b	4	Co	1a	2.42	.
2	Co	2b	5	Co	1a	4.54	.
2	Co	2b	6	Co	1a	4.67	.
2	Co	2b	7	Co	2b	4.12	.
2	Co	2b	8	Co	2b	2.39	.
2	Co	2b	9	Co	1a	2.45	.
2	Co	2b	10	Co	1a	4.72	.
2	Co	2b	11	Co	1a	2.56	.
2	Co	2b	12	Co	1a	2.45	.
2	Co	2b	13	Co	1a	3.67	.
2	Co	2b	14	Zr	1a	3.18	.
2	Co	2b	15	Zr	1a	2.85	.
3	Co	2b	4	Co	1a	2.42	.
3	Co	2b	5	Co	1a	4.55	.
3	Co	2b	6	Co	1a	4.67	.
3	Co	2b	7	Co	2b	4.72	.
3	Co	2b	8	Co	2b	2.39	.
3	Co	2b	9	Co	1a	2.46	.
3	Co	2b	10	Co	1a	4.12	.
3	Co	2b	11	Co	1a	2.56	.
3	Co	2b	12	Co	1a	2.45	.
3	Co	2b	13	Co	1a	3.69	.
3	Co	2b	14	Zr	1a	3.19	.
3	Co	2b	15	Zr	1a	2.83	.
4	Co	1a	5	Co	1a	4.23	.
4	Co	1a	6	Co	1a	4.55	.
4	Co	1a	7	Co	2b	4.74	.
4	Co	1a	8	Co	2b	2.52	.
4	Co	1a	9	Co	1a	3.87	.
4	Co	1a	10	Co	1a	4.76	.
4	Co	1a	11	Co	1a	2.70	.
4	Co	1a	12	Co	1a	3.76	.
4	Co	1a	13	Co	1a	2.46	.
4	Co	1a	14	Zr	1a	2.82	.
4	Co	1a	15	Zr	1a	2.88	.
5	Co	1a	6	Co	1a	2.52	.
5	Co	1a	7	Co	2b	2.53	.
5	Co	1a	8	Co	2b	4.55	.
5	Co	1a	9	Co	1a	3.92	.
5	Co	1a	10	Co	1a	2.52	.
5	Co	1a	11	Co	1a	2.30	.
5	Co	1a	12	Co	1a	3.99	.
5	Co	1a	13	Co	1a	2.84	.
5	Co	1a	14	Zr	1a	2.88	.
5	Co	1a	15	Zr	1a	3.15	.
6	Co	1a	7	Co	2b	2.39	.
6	Co	1a	8	Co	2b	3.73	.
6	Co	1a	9	Co	1a	2.47	.
6	Co	1a	10	Co	1a	2.40	.
6	Co	1a	11	Co	1a	4.01	.
6	Co	1a	12	Co	1a	2.47	.
6	Co	1a	13	Co	1a	2.46	.
6	Co	1a	14	Zr	1a	2.98	.
6	Co	1a	15	Zr	1a	2.97	.
7	Co	2b	8	Co	2b	4.52	.
7	Co	2b	9	Co	1a	2.42	.
7	Co	2b	10	Co	1a	2.31	.
7	Co	2b	11	Co	1a	3.98	.
7	Co	2b	12	Co	1a	2.40	.
7	Co	2b	13	Co	1a	2.45	.
7	Co	2b	14	Zr	1a	3.11	.
7	Co	2b	15	Zr	1a	2.84	.
8	Co	2b	9	Co	1a	2.37	.
8	Co	2b	10	Co	1a	4.52	.
8	Co	2b	11	Co	1a	2.35	.
8	Co	2b	12	Co	1a	2.37	.
8	Co	2b	13	Co	1a	4.10	.
8	Co	2b	14	Zr	1a	2.96	.
8	Co	2b	15	Zr	1a	3.45	.
9	Co	1a	10	Co	1a	2.41	.
9	Co	1a	11	Co	1a	4.03	.
9	Co	1a	12	Co	1a	2.57	.
9	Co	1a	13	Co	1a	4.86	.
9	Co	1a	14	Zr	1a	2.66	.
9	Co	1a	15	Zr	1a	4.54	.
10	Co	1a	11	Co	1a	3.99	.
10	Co	1a	12	Co	1a	2.41	.
10	Co	1a	13	Co	1a	2.46	.
10	Co	1a	14	Zr	1a	3.12	.
10	Co	1a	15	Zr	1a	2.82	.
11	Co	1a	12	Co	1a	4.65	.
11	Co	1a	13	Co	1a	2.89	.
11	Co	1a	14	Zr	1a	4.72	.
11	Co	1a	15	Zr	1a	2.81	.
12	Co	1a	13	Co	1a	4.04	.
12	Co	1a	14	Zr	1a	2.66	.
12	Co	1a	15	Zr	1a	4.69	.
13	Co	1a	14	Zr	1a	4.79	.
13	Co	1a	15	Zr	1a	2.76	.
14	Zr	1a	15	Zr	1a	5.24	.

J_ij: magnetic exchange parameter between site i and j (Individual J_ij values are temporarily not available while we perform maintenance.)

Terms and conditions

Pair-resolved magnetic exchange parameters:

Individual exchange 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)

Material:

Zr2Co12C

ID:

MMD-588

Explore database:

Compounds with the same formula: Zr2Co12C (4 entries found)

Compounds with the same elements: Zr-Co-C (55 entries found)

Space group:

Crystal system

monoclinic

Space group number

8

Hermann-Mauguin

Cm

Hall

C -2y

Point group

m

Structure data:

Normalized formula

Zr2Co12C

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

13

Structure search

AGA search

Lattice parameters:

a (Å)

9.5236

b (Å)

4.6390

c (Å)

4.8020

α (deg.)

118.844

β (deg.)

87.836

γ (deg.)

103.990

Volume (Å3)

179.543

Density (g/cm3)

8.339

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-105.0 meV/atom

Formation energy above hull

93.9 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Zr2Co12C

4 entries found

Compounds with the same elements: Zr-Co-C

55 entries found

Binary compounds in Zr-Co system

42 entries found

Binary compounds in Zr-C system

6 entries found

Binary compounds in Co-C system

2 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

14.30 μB/cell

Averaged magnetic moment

0.95 μB/atom

Magnetic polarization, Js = μ0Ms

0.93 T (= 740.1 emu/cm3)

Curie temperature, TC

Magnetic easy axis

Magnetic hardness parameter, κ

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

Site-resolved magnetic moments:

Pair-wise magnetic data:

Pair-resolved magnetic exchange parameters:

Zr₂Co₁₂C

Compounds with the same formula: Zr₂Co₁₂C (4 entries found)

Zr₂Co₁₂C

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Zr₂Co₁₂C

14.30 μ_B/cell

0.95 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.93 T (= 740.1 emu/cm³)

Curie temperature, T_C