NovoMag Database

Material:

Mn₃FeAs₄

ID:

MMD-2576

Explore database:

Compounds with the same formula: Mn₃FeAs₄ (1 entry found)

Compounds with the same elements: Mn-Fe-As (3 entries found)

Space group:

Crystal system	monoclinic
Space group number	6
Hermann-Mauguin	Pm
Hall	P -2y
Point group	m

Structure data:

Normalized formula	Mn₃FeAs₄
The number of formula units per unit cell	1
The total number of atoms per unit cell	8
The number of inequivalent sites per unit cell	8
Structure search	MP

Lattice parameters:

a (Å)	5.4267
b (Å)	3.4729
c (Å)	6.0208
α (deg.)	90.000
β (deg.)	90.187
γ (deg.)	90.000
Volume (Å³)	113.470
Density (g/cm³)	7.615

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-221.7 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: Mn₃FeAs₄	1 entry found
Compounds with the same elements: Mn-Fe-As	3 entries found
Binary compounds in Mn-Fe system	6 entries found
Binary compounds in Mn-As system	10 entries found
Binary compounds in Fe-As system	4 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	5.63 μ_B/cell
Averaged magnetic moment	0.70 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.58 T (= 461.5 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	2.24 MJ/m³ (= 1.58 meV/cell)
Magnetic anisotropy constant, K^b-c	-0.02 MJ/m³ (= -0.01 meV/cell)
Magnetic anisotropy constant, K^b-a	-2.25 MJ/m³ (= -1.60 meV/cell)
Magnetic easy axis	b
Magnetic hardness parameter, κ	2.90

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	Mn	1a	0.007784	0.000000	0.194252	1.74	.	.
2	Mn	1b	0.497868	0.500000	0.697174	2.10	.	.
3	Mn	1b	0.998545	0.500000	0.806536	1.89	.	.
4	Fe	1a	0.502058	0.000000	0.304693	0.12	.	.
5	As	1a	0.697063	0.000000	0.922178	-0.08	.	.
6	As	1a	0.195712	0.000000	0.577970	-0.09	.	.
7	As	1b	0.309226	0.500000	0.088297	-0.08	.	.
8	As	1b	0.791744	0.500000	0.408898	-0.08	.	.

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	Mn	1a	2	Mn	1b	4.37	.
1	Mn	1a	3	Mn	1b	2.91	.
1	Mn	1a	4	Fe	1a	2.76	.
1	Mn	1a	5	As	1a	2.35	.
1	Mn	1a	6	As	1a	2.52	.
1	Mn	1a	7	As	1b	2.47	.
1	Mn	1a	8	As	1b	2.46	.
2	Mn	1b	3	Mn	1b	2.79	.
2	Mn	1b	4	Fe	1a	2.93	.
2	Mn	1b	5	As	1a	2.45	.
2	Mn	1b	6	As	1a	2.49	.
2	Mn	1b	7	As	1b	2.57	.
2	Mn	1b	8	As	1b	2.36	.
3	Mn	1b	4	Fe	1a	4.40	.
3	Mn	1b	5	As	1a	2.49	.
3	Mn	1b	6	As	1a	2.46	.
3	Mn	1b	7	As	1b	2.39	.
3	Mn	1b	8	As	1b	2.64	.
4	Fe	1a	5	As	1a	2.54	.
4	Fe	1a	6	As	1a	2.34	.
4	Fe	1a	7	As	1b	2.41	.
4	Fe	1a	8	As	1b	2.42	.
5	As	1a	6	As	1a	3.41	.
5	As	1a	7	As	1b	2.91	.
5	As	1a	8	As	1b	3.44	.
6	As	1a	7	As	1b	3.48	.
6	As	1a	8	As	1b	2.97	.
7	As	1b	8	As	1b	3.25	.

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) = (10, 16, 8) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

Mn3FeAs4

ID:

MMD-2576

Explore database:

Compounds with the same formula: Mn3FeAs4 (1 entry found)

Compounds with the same elements: Mn-Fe-As (3 entries found)

Space group:

Crystal system

monoclinic

Space group number

6

Hermann-Mauguin

Pm

Hall

P -2y

Point group

m

Structure data:

Normalized formula

Mn3FeAs4

The number of formula units per unit cell

1

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

8

Structure search

MP

Lattice parameters:

a (Å)

5.4267

b (Å)

3.4729

c (Å)

6.0208

α (deg.)

90.000

β (deg.)

90.187

γ (deg.)

90.000

Volume (Å3)

113.470

Density (g/cm3)

7.615

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-221.7 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: Mn3FeAs4

1 entry found

Compounds with the same elements: Mn-Fe-As

3 entries found

Binary compounds in Mn-Fe system

6 entries found

Binary compounds in Mn-As system

10 entries found

Binary compounds in Fe-As system

4 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

5.63 μB/cell

Averaged magnetic moment

0.70 μB/atom

Magnetic polarization, Js = μ0Ms

0.58 T (= 461.5 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

2.24 MJ/m3 (= 1.58 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.02 MJ/m3 (= -0.01 meV/cell)

Magnetic anisotropy constant, Kb-a

-2.25 MJ/m3 (= -1.60 meV/cell)

Magnetic easy axis

Mn₃FeAs₄

Compounds with the same formula: Mn₃FeAs₄ (1 entry found)

Mn₃FeAs₄

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Mn₃FeAs₄

5.63 μ_B/cell

0.70 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.58 T (= 461.5 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

2.24 MJ/m³ (= 1.58 meV/cell)

Magnetic anisotropy constant, K^b-c

-0.02 MJ/m³ (= -0.01 meV/cell)

Magnetic anisotropy constant, K^b-a

-2.25 MJ/m³ (= -1.60 meV/cell)