NovoMag Database

Material:

Zr₂Co₁₆C

ID:

MMD-592

Explore database:

Compounds with the same formula: Zr₂Co₁₆C (2 entries found)

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

Space group:

Crystal system	triclinic
Space group number	1
Hermann-Mauguin	P1
Hall	P 1
Point group	1

Structure data:

Normalized formula	Zr₂Co₁₆C
The number of formula units per unit cell	1
The total number of atoms per unit cell	19
The number of inequivalent sites per unit cell	19
Structure search	AGA search

Lattice parameters:

a (Å)	8.6360
b (Å)	5.9800
c (Å)	4.5840
α (deg.)	105.194
β (deg.)	101.351
γ (deg.)	89.017
Volume (Å³)	223.841
Density (g/cm³)	8.438

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-51.8 meV/atom
Formation energy above hull	105.2 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Zr₂Co₁₆C	2 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	20.33 μ_B/cell
Averaged magnetic moment	1.07 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	1.06 T (= 843.5 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	0.639430	0.941840	0.354070	-0.07	.	.
2	Co	1a	0.159140	0.354200	0.170430	1.57	.	.
3	Co	1a	0.262510	0.010260	0.835570	1.37	.	.
4	Co	1a	0.517780	0.008930	0.668360	1.03	.	.
5	Co	1a	0.797170	0.135450	0.642030	0.99	.	.
6	Co	1a	0.345250	0.362970	0.731750	1.40	.	.
7	Co	1a	0.064070	0.246320	0.591240	1.51	.	.
8	Co	1a	0.258760	0.011730	0.332830	1.39	.	.
9	Co	1a	0.693150	0.670650	0.461120	0.81	.	.
10	Co	1a	0.845370	0.325400	0.202710	1.45	.	.
11	Co	1a	0.635620	0.479730	0.861380	1.48	.	.
12	Co	1a	0.181750	0.653230	0.930140	1.46	.	.
13	Co	1a	0.347560	0.664530	0.490730	1.59	.	.
14	Co	1a	0.002970	0.001760	0.995290	1.27	.	.
15	Co	1a	0.743670	0.891870	0.024360	1.09	.	.
16	Co	1a	0.898170	0.537300	0.814400	1.39	.	.
17	Co	1a	0.460830	0.767730	0.065780	1.20	.	.
18	Zr	1a	0.516070	0.274960	0.251800	-0.17	.	.
19	Zr	1a	0.003520	0.753470	0.416080	-0.21	.	.

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	1a	4.83	.
1	C	1a	3	Co	1a	3.72	.
1	C	1a	4	Co	1a	1.90	.
1	C	1a	5	Co	1a	1.87	.
1	C	1a	6	Co	1a	3.88	.
1	C	1a	7	Co	1a	3.95	.
1	C	1a	8	Co	1a	3.29	.
1	C	1a	9	Co	1a	1.84	.
1	C	1a	10	Co	1a	3.22	.
1	C	1a	11	Co	1a	3.07	.
1	C	1a	12	Co	1a	4.22	.
1	C	1a	13	Co	1a	3.29	.
1	C	1a	14	Co	1a	3.81	.
1	C	1a	15	Co	1a	1.86	.
1	C	1a	16	Co	1a	3.98	.
1	C	1a	17	Co	1a	1.93	.
1	C	1a	18	Zr	1a	2.35	.
1	C	1a	19	Zr	1a	3.31	.
2	Co	1a	3	Co	1a	2.49	.
2	Co	1a	4	Co	1a	4.31	.
2	Co	1a	5	Co	1a	3.58	.
2	Co	1a	6	Co	1a	2.74	.
2	Co	1a	7	Co	1a	2.47	.
2	Co	1a	8	Co	1a	2.44	.
2	Co	1a	9	Co	1a	4.70	.
2	Co	1a	10	Co	1a	2.75	.
2	Co	1a	11	Co	1a	4.58	.
2	Co	1a	12	Co	1a	2.36	.
2	Co	1a	13	Co	1a	2.45	.
2	Co	1a	14	Co	1a	2.39	.
2	Co	1a	15	Co	1a	4.40	.
2	Co	1a	16	Co	1a	2.89	.
2	Co	1a	17	Co	1a	3.80	.
2	Co	1a	18	Zr	1a	3.07	.
2	Co	1a	19	Zr	1a	2.80	.
3	Co	1a	4	Co	1a	2.47	.
3	Co	1a	5	Co	1a	4.04	.
3	Co	1a	6	Co	1a	2.43	.
3	Co	1a	7	Co	1a	2.48	.
3	Co	1a	8	Co	1a	2.28	.
3	Co	1a	9	Co	1a	4.62	.
3	Co	1a	10	Co	1a	4.46	.
3	Co	1a	11	Co	1a	4.27	.
3	Co	1a	12	Co	1a	2.43	.
3	Co	1a	13	Co	1a	2.45	.
3	Co	1a	14	Co	1a	2.50	.
3	Co	1a	15	Co	1a	4.16	.
3	Co	1a	16	Co	1a	4.24	.
3	Co	1a	17	Co	1a	2.48	.
3	Co	1a	18	Zr	1a	2.80	.
3	Co	1a	19	Zr	1a	2.82	.
4	Co	1a	5	Co	1a	2.58	.
4	Co	1a	6	Co	1a	2.55	.
4	Co	1a	7	Co	1a	4.13	.
4	Co	1a	8	Co	1a	2.46	.
4	Co	1a	9	Co	1a	2.60	.
4	Co	1a	10	Co	1a	3.55	.
4	Co	1a	11	Co	1a	2.86	.
4	Co	1a	12	Co	1a	4.12	.
4	Co	1a	13	Co	1a	2.41	.
4	Co	1a	14	Co	1a	4.17	.
4	Co	1a	15	Co	1a	2.50	.
4	Co	1a	16	Co	1a	4.36	.
4	Co	1a	17	Co	1a	2.71	.
4	Co	1a	18	Zr	1a	2.73	.
4	Co	1a	19	Zr	1a	4.55	.
5	Co	1a	6	Co	1a	4.17	.
5	Co	1a	7	Co	1a	2.48	.
5	Co	1a	8	Co	1a	4.47	.
5	Co	1a	9	Co	1a	2.79	.
5	Co	1a	10	Co	1a	2.48	.
5	Co	1a	11	Co	1a	2.56	.
5	Co	1a	12	Co	1a	4.34	.
5	Co	1a	13	Co	1a	4.67	.
5	Co	1a	14	Co	1a	2.43	.
5	Co	1a	15	Co	1a	2.66	.
5	Co	1a	16	Co	1a	2.44	.
5	Co	1a	17	Co	1a	3.80	.
5	Co	1a	18	Zr	1a	2.97	.
5	Co	1a	19	Zr	1a	2.97	.
6	Co	1a	7	Co	1a	2.45	.
6	Co	1a	8	Co	1a	2.41	.
6	Co	1a	9	Co	1a	4.07	.
6	Co	1a	10	Co	1a	4.46	.
6	Co	1a	11	Co	1a	2.53	.
6	Co	1a	12	Co	1a	2.33	.
6	Co	1a	13	Co	1a	2.35	.
6	Co	1a	14	Co	1a	4.16	.
6	Co	1a	15	Co	1a	4.47	.
6	Co	1a	16	Co	1a	4.05	.
6	Co	1a	17	Co	1a	2.60	.
6	Co	1a	18	Zr	1a	2.72	.
6	Co	1a	19	Zr	1a	4.01	.
7	Co	1a	8	Co	1a	2.46	.
7	Co	1a	9	Co	1a	4.10	.
7	Co	1a	10	Co	1a	2.46	.
7	Co	1a	11	Co	1a	4.23	.
7	Co	1a	12	Co	1a	2.62	.
7	Co	1a	13	Co	1a	3.70	.
7	Co	1a	14	Co	1a	2.69	.
7	Co	1a	15	Co	1a	3.66	.
7	Co	1a	16	Co	1a	2.38	.
7	Co	1a	17	Co	1a	4.48	.
7	Co	1a	18	Zr	1a	4.42	.
7	Co	1a	19	Zr	1a	2.87	.
8	Co	1a	9	Co	1a	4.25	.
8	Co	1a	10	Co	1a	4.02	.
8	Co	1a	11	Co	1a	4.24	.
8	Co	1a	12	Co	1a	2.44	.
8	Co	1a	13	Co	1a	2.44	.
8	Co	1a	14	Co	1a	2.43	.
8	Co	1a	15	Co	1a	4.40	.
8	Co	1a	16	Co	1a	4.15	.
8	Co	1a	17	Co	1a	2.55	.
8	Co	1a	18	Zr	1a	2.88	.
8	Co	1a	19	Zr	1a	2.85	.
9	Co	1a	10	Co	1a	2.58	.
9	Co	1a	11	Co	1a	2.53	.
9	Co	1a	12	Co	1a	4.36	.
9	Co	1a	13	Co	1a	3.02	.
9	Co	1a	14	Co	1a	3.48	.
9	Co	1a	15	Co	1a	2.53	.
9	Co	1a	16	Co	1a	2.43	.
9	Co	1a	17	Co	1a	2.59	.
9	Co	1a	18	Zr	1a	2.69	.
9	Co	1a	19	Zr	1a	2.79	.
10	Co	1a	11	Co	1a	2.48	.
10	Co	1a	12	Co	1a	4.04	.
10	Co	1a	13	Co	1a	4.62	.
10	Co	1a	14	Co	1a	2.44	.
10	Co	1a	15	Co	1a	2.62	.
10	Co	1a	16	Co	1a	2.55	.
10	Co	1a	17	Co	1a	4.26	.
10	Co	1a	18	Zr	1a	2.92	.
10	Co	1a	19	Zr	1a	2.77	.
11	Co	1a	12	Co	1a	4.09	.
11	Co	1a	13	Co	1a	3.09	.
11	Co	1a	14	Co	1a	4.30	.
11	Co	1a	15	Co	1a	2.52	.
11	Co	1a	16	Co	1a	2.36	.
11	Co	1a	17	Co	1a	2.40	.
11	Co	1a	18	Zr	1a	2.74	.
11	Co	1a	19	Zr	1a	3.75	.
12	Co	1a	13	Co	1a	2.67	.
12	Co	1a	14	Co	1a	2.56	.
12	Co	1a	15	Co	1a	4.08	.
12	Co	1a	16	Co	1a	2.47	.
12	Co	1a	17	Co	1a	2.43	.
12	Co	1a	18	Zr	1a	3.93	.
12	Co	1a	19	Zr	1a	2.75	.
13	Co	1a	14	Co	1a	4.20	.
13	Co	1a	15	Co	1a	3.83	.
13	Co	1a	16	Co	1a	4.40	.
13	Co	1a	17	Co	1a	2.54	.
13	Co	1a	18	Zr	1a	2.81	.
13	Co	1a	19	Zr	1a	2.98	.
14	Co	1a	15	Co	1a	2.38	.
14	Co	1a	16	Co	1a	2.79	.
14	Co	1a	17	Co	1a	4.15	.
14	Co	1a	18	Zr	1a	4.57	.
14	Co	1a	19	Zr	1a	2.68	.
15	Co	1a	16	Co	1a	2.56	.
15	Co	1a	17	Co	1a	2.62	.
15	Co	1a	18	Zr	1a	3.10	.
15	Co	1a	19	Zr	1a	2.84	.
16	Co	1a	17	Co	1a	4.27	.
16	Co	1a	18	Zr	1a	3.84	.
16	Co	1a	19	Zr	1a	2.70	.
17	Co	1a	18	Zr	1a	2.95	.
17	Co	1a	19	Zr	1a	4.44	.
18	Zr	1a	19	Zr	1a	4.95	.

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:

Zr2Co16C

ID:

MMD-592

Explore database:

Compounds with the same formula: Zr2Co16C (2 entries found)

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

Space group:

Crystal system

triclinic

Space group number

1

Hermann-Mauguin

P1

Hall

P 1

Point group

1

Structure data:

Normalized formula

Zr2Co16C

The number of formula units per unit cell

1

The total number of atoms per unit cell

19

The number of inequivalent sites per unit cell

19

Structure search

AGA search

Lattice parameters:

a (Å)

8.6360

b (Å)

5.9800

c (Å)

4.5840

α (deg.)

105.194

β (deg.)

101.351

γ (deg.)

89.017

Volume (Å3)

223.841

Density (g/cm3)

8.438

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-51.8 meV/atom

Formation energy above hull

105.2 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: Zr2Co16C

2 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

20.33 μB/cell

Averaged magnetic moment

1.07 μB/atom

Magnetic polarization, Js = μ0Ms

1.06 T (= 843.5 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:

Zr₂Co₁₆C

Compounds with the same formula: Zr₂Co₁₆C (2 entries found)

Zr₂Co₁₆C

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Zr₂Co₁₆C

20.33 μ_B/cell

1.07 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

1.06 T (= 843.5 emu/cm³)

Curie temperature, T_C