NovoMag Database

Material:

Zn₂FeN₂

ID:

MMD-2450

Explore database:

Compounds with the same formula: Zn₂FeN₂ (1 entry found)

Compounds with the same elements: Zn-Fe-N (6 entries found)

Space group:

Crystal system	monoclinic
Space group number	12
Hermann-Mauguin	C2/m
Hall	-C 2y
Point group	2/m

Structure data:

Normalized formula	Zn₂FeN₂
The number of formula units per unit cell	4
The total number of atoms per unit cell	20
The number of inequivalent sites per unit cell	5
Structure search	MP

Lattice parameters:

a (Å)	11.1951
b (Å)	3.7379
c (Å)	7.2038
α (deg.)	90.000
β (deg.)	124.109
γ (deg.)	90.000
Volume (Å³)	249.589
Density (g/cm³)	5.713

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	189.3 meV/atom
Formation energy above hull

Phase diagram:

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

Related structures:

Compounds with the same formula: Zn₂FeN₂	1 entry found
Compounds with the same elements: Zn-Fe-N	6 entries found
Binary compounds in Zn-Fe system	6 entries found
Binary compounds in Zn-N system	No entries found
Binary compounds in Fe-N system	38 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	7.86 μ_B/cell
Averaged magnetic moment	0.39 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.37 T (= 294.4 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	Zn	4i	0.811551	0.500000	0.215853	0.01	.	.
2	Zn	4i	0.188449	0.500000	0.784147	0.01	.	.
3	Zn	4i	0.944659	0.000000	0.662735	0.02	.	.
4	Zn	4i	0.055341	0.000000	0.337265	0.02	.	.
5	Zn	4i	0.311551	0.000000	0.215853	0.01	.	.
6	Zn	4i	0.688449	0.000000	0.784147	0.01	.	.
7	Zn	4i	0.444659	0.500000	0.662735	0.02	.	.
8	Zn	4i	0.555341	0.500000	0.337265	0.02	.	.
9	Fe	4i	0.628010	0.000000	0.127318	1.54	.	.
10	Fe	4i	0.371990	0.000000	0.872682	1.54	.	.
11	Fe	4i	0.128010	0.500000	0.127318	1.54	.	.
12	Fe	4i	0.871990	0.500000	0.872682	1.54	.	.
13	N	4i	0.826701	0.000000	0.328131	0.09	.	.
14	N	4i	0.173299	0.000000	0.671869	0.09	.	.
15	N	4i	0.991539	0.500000	0.190609	0.04	.	.
16	N	4i	0.008461	0.500000	0.809391	0.04	.	.
17	N	4i	0.326701	0.500000	0.328131	0.09	.	.
18	N	4i	0.673299	0.500000	0.671869	0.09	.	.
19	N	4i	0.491539	0.000000	0.190609	0.04	.	.
20	N	4i	0.508461	0.000000	0.809391	0.04	.	.

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	Zn	4i	2	Zn	4i	3.90	.
1	Zn	4i	3	Zn	4i	3.27	.
1	Zn	4i	4	Zn	4i	3.00	.
1	Zn	4i	5	Zn	4i	5.90	.
1	Zn	4i	6	Zn	4i	3.20	.
1	Zn	4i	7	Zn	4i	3.79	.
1	Zn	4i	8	Zn	4i	3.44	.
1	Zn	4i	9	Fe	4i	2.58	.
1	Zn	4i	10	Fe	4i	4.49	.
1	Zn	4i	11	Fe	4i	3.94	.
1	Zn	4i	12	Fe	4i	2.91	.
1	Zn	4i	13	N	4i	2.01	.
1	Zn	4i	14	N	4i	3.97	.
1	Zn	4i	15	N	4i	2.12	.
1	Zn	4i	16	N	4i	3.55	.
1	Zn	4i	17	N	4i	5.36	.
1	Zn	4i	18	N	4i	3.31	.
1	Zn	4i	19	N	4i	3.95	.
1	Zn	4i	20	N	4i	3.53	.
2	Zn	4i	3	Zn	4i	3.00	.
2	Zn	4i	4	Zn	4i	3.27	.
2	Zn	4i	5	Zn	4i	3.20	.
2	Zn	4i	6	Zn	4i	5.90	.
2	Zn	4i	7	Zn	4i	3.44	.
2	Zn	4i	8	Zn	4i	3.79	.
2	Zn	4i	9	Fe	4i	4.49	.
2	Zn	4i	10	Fe	4i	2.58	.
2	Zn	4i	11	Fe	4i	2.91	.
2	Zn	4i	12	Fe	4i	3.94	.
2	Zn	4i	13	N	4i	3.97	.
2	Zn	4i	14	N	4i	2.01	.
2	Zn	4i	15	N	4i	3.55	.
2	Zn	4i	16	N	4i	2.12	.
2	Zn	4i	17	N	4i	3.31	.
2	Zn	4i	18	N	4i	5.36	.
2	Zn	4i	19	N	4i	3.53	.
2	Zn	4i	20	N	4i	3.95	.
3	Zn	4i	4	Zn	4i	3.21	.
3	Zn	4i	5	Zn	4i	3.79	.
3	Zn	4i	6	Zn	4i	3.44	.
3	Zn	4i	7	Zn	4i	5.90	.
3	Zn	4i	8	Zn	4i	4.07	.
3	Zn	4i	9	Fe	4i	3.48	.
3	Zn	4i	10	Fe	4i	4.13	.
3	Zn	4i	11	Fe	4i	3.35	.
3	Zn	4i	12	Fe	4i	2.80	.
3	Zn	4i	13	N	4i	2.00	.
3	Zn	4i	14	N	4i	2.52	.
3	Zn	4i	15	N	4i	4.00	.
3	Zn	4i	16	N	4i	2.07	.
3	Zn	4i	17	N	4i	4.67	.
3	Zn	4i	18	N	4i	3.60	.
3	Zn	4i	19	N	4i	4.24	.
3	Zn	4i	20	N	4i	5.29	.
4	Zn	4i	5	Zn	4i	3.44	.
4	Zn	4i	6	Zn	4i	3.79	.
4	Zn	4i	7	Zn	4i	4.07	.
4	Zn	4i	8	Zn	4i	5.90	.
4	Zn	4i	9	Fe	4i	4.13	.
4	Zn	4i	10	Fe	4i	3.48	.
4	Zn	4i	11	Fe	4i	2.80	.
4	Zn	4i	12	Fe	4i	3.35	.
4	Zn	4i	13	N	4i	2.52	.
4	Zn	4i	14	N	4i	2.00	.
4	Zn	4i	15	N	4i	2.07	.
4	Zn	4i	16	N	4i	4.00	.
4	Zn	4i	17	N	4i	3.60	.
4	Zn	4i	18	N	4i	4.67	.
4	Zn	4i	19	N	4i	5.29	.
4	Zn	4i	20	N	4i	4.24	.
5	Zn	4i	6	Zn	4i	3.90	.
5	Zn	4i	7	Zn	4i	3.27	.
5	Zn	4i	8	Zn	4i	3.00	.
5	Zn	4i	9	Fe	4i	3.94	.
5	Zn	4i	10	Fe	4i	2.91	.
5	Zn	4i	11	Fe	4i	2.58	.
5	Zn	4i	12	Fe	4i	4.49	.
5	Zn	4i	13	N	4i	5.36	.
5	Zn	4i	14	N	4i	3.31	.
5	Zn	4i	15	N	4i	3.95	.
5	Zn	4i	16	N	4i	3.53	.
5	Zn	4i	17	N	4i	2.01	.
5	Zn	4i	18	N	4i	3.97	.
5	Zn	4i	19	N	4i	2.12	.
5	Zn	4i	20	N	4i	3.55	.
6	Zn	4i	7	Zn	4i	3.00	.
6	Zn	4i	8	Zn	4i	3.27	.
6	Zn	4i	9	Fe	4i	2.91	.
6	Zn	4i	10	Fe	4i	3.94	.
6	Zn	4i	11	Fe	4i	4.49	.
6	Zn	4i	12	Fe	4i	2.58	.
6	Zn	4i	13	N	4i	3.31	.
6	Zn	4i	14	N	4i	5.36	.
6	Zn	4i	15	N	4i	3.53	.
6	Zn	4i	16	N	4i	3.95	.
6	Zn	4i	17	N	4i	3.97	.
6	Zn	4i	18	N	4i	2.01	.
6	Zn	4i	19	N	4i	3.55	.
6	Zn	4i	20	N	4i	2.12	.
7	Zn	4i	8	Zn	4i	3.21	.
7	Zn	4i	9	Fe	4i	3.35	.
7	Zn	4i	10	Fe	4i	2.80	.
7	Zn	4i	11	Fe	4i	3.48	.
7	Zn	4i	12	Fe	4i	4.13	.
7	Zn	4i	13	N	4i	4.67	.
7	Zn	4i	14	N	4i	3.60	.
7	Zn	4i	15	N	4i	4.24	.
7	Zn	4i	16	N	4i	5.29	.
7	Zn	4i	17	N	4i	2.00	.
7	Zn	4i	18	N	4i	2.52	.
7	Zn	4i	19	N	4i	4.00	.
7	Zn	4i	20	N	4i	2.07	.
8	Zn	4i	9	Fe	4i	2.80	.
8	Zn	4i	10	Fe	4i	3.35	.
8	Zn	4i	11	Fe	4i	4.13	.
8	Zn	4i	12	Fe	4i	3.48	.
8	Zn	4i	13	N	4i	3.60	.
8	Zn	4i	14	N	4i	4.67	.
8	Zn	4i	15	N	4i	5.29	.
8	Zn	4i	16	N	4i	4.24	.
8	Zn	4i	17	N	4i	2.52	.
8	Zn	4i	18	N	4i	2.00	.
8	Zn	4i	19	N	4i	2.07	.
8	Zn	4i	20	N	4i	4.00	.
9	Fe	4i	10	Fe	4i	2.38	.
9	Fe	4i	11	Fe	4i	5.90	.
9	Fe	4i	12	Fe	4i	4.47	.
9	Fe	4i	13	N	4i	1.85	.
9	Fe	4i	14	N	4i	4.24	.
9	Fe	4i	15	N	4i	4.26	.
9	Fe	4i	16	N	4i	4.72	.
9	Fe	4i	17	N	4i	4.74	.
9	Fe	4i	18	N	4i	4.05	.
9	Fe	4i	19	N	4i	1.82	.
9	Fe	4i	20	N	4i	1.90	.
10	Fe	4i	11	Fe	4i	4.47	.
10	Fe	4i	12	Fe	4i	5.90	.
10	Fe	4i	13	N	4i	4.24	.
10	Fe	4i	14	N	4i	1.85	.
10	Fe	4i	15	N	4i	4.72	.
10	Fe	4i	16	N	4i	4.26	.
10	Fe	4i	17	N	4i	4.05	.
10	Fe	4i	18	N	4i	4.74	.
10	Fe	4i	19	N	4i	1.90	.
10	Fe	4i	20	N	4i	1.82	.
11	Fe	4i	12	Fe	4i	2.38	.
11	Fe	4i	13	N	4i	4.74	.
11	Fe	4i	14	N	4i	4.05	.
11	Fe	4i	15	N	4i	1.82	.
11	Fe	4i	16	N	4i	1.90	.
11	Fe	4i	17	N	4i	1.85	.
11	Fe	4i	18	N	4i	4.24	.
11	Fe	4i	19	N	4i	4.26	.
11	Fe	4i	20	N	4i	4.72	.
12	Fe	4i	13	N	4i	4.05	.
12	Fe	4i	14	N	4i	4.74	.
12	Fe	4i	15	N	4i	1.90	.
12	Fe	4i	16	N	4i	1.82	.
12	Fe	4i	17	N	4i	4.24	.
12	Fe	4i	18	N	4i	1.85	.
12	Fe	4i	19	N	4i	4.72	.
12	Fe	4i	20	N	4i	4.26	.
13	N	4i	14	N	4i	3.23	.
13	N	4i	15	N	4i	3.15	.
13	N	4i	16	N	4i	3.43	.
13	N	4i	17	N	4i	5.90	.
13	N	4i	18	N	4i	4.16	.
13	N	4i	19	N	4i	3.30	.
13	N	4i	20	N	4i	3.42	.
14	N	4i	15	N	4i	3.43	.
14	N	4i	16	N	4i	3.15	.
14	N	4i	17	N	4i	4.16	.
14	N	4i	18	N	4i	5.90	.
14	N	4i	19	N	4i	3.42	.
14	N	4i	20	N	4i	3.30	.
15	N	4i	16	N	4i	2.86	.
15	N	4i	17	N	4i	3.30	.
15	N	4i	18	N	4i	3.42	.
15	N	4i	19	N	4i	5.90	.
15	N	4i	20	N	4i	4.86	.
16	N	4i	17	N	4i	3.42	.
16	N	4i	18	N	4i	3.30	.
16	N	4i	19	N	4i	4.86	.
16	N	4i	20	N	4i	5.90	.
17	N	4i	18	N	4i	3.23	.
17	N	4i	19	N	4i	3.15	.
17	N	4i	20	N	4i	3.43	.
18	N	4i	19	N	4i	3.43	.
18	N	4i	20	N	4i	3.15	.
19	N	4i	20	N	4i	2.86	.

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:

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)

Material:

Zn2FeN2

ID:

MMD-2450

Explore database:

Compounds with the same formula: Zn2FeN2 (1 entry found)

Compounds with the same elements: Zn-Fe-N (6 entries found)

Space group:

Crystal system

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Zn2FeN2

The number of formula units per unit cell

4

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

11.1951

b (Å)

3.7379

c (Å)

7.2038

α (deg.)

90.000

β (deg.)

124.109

γ (deg.)

90.000

Volume (Å3)

249.589

Density (g/cm3)

5.713

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

189.3 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: Zn2FeN2

1 entry found

Compounds with the same elements: Zn-Fe-N

6 entries found

Binary compounds in Zn-Fe system

6 entries found

Binary compounds in Zn-N system

No entries found

Binary compounds in Fe-N system

38 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

7.86 μB/cell

Averaged magnetic moment

0.39 μB/atom

Magnetic polarization, Js = μ0Ms

0.37 T (= 294.4 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:

Individual exchange parameters:

Zn₂FeN₂

Compounds with the same formula: Zn₂FeN₂ (1 entry found)

Zn₂FeN₂

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Zn₂FeN₂

7.86 μ_B/cell

0.39 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.37 T (= 294.4 emu/cm³)

Curie temperature, T_C