NovoMag Database

Material:

FeSe

ID:

MMD-1052

Explore database:

Compounds with the same formula: FeSe (7 entries found)

Compounds with the same elements: Fe-Se (15 entries found)

Space group:

Crystal system	orthorhombic
Space group number	67
Hermann-Mauguin	Cmme
Hall	-C 2b 2
Point group	mmm

Structure data:

Normalized formula	FeSe
The number of formula units per unit cell	4
The total number of atoms per unit cell	8
The number of inequivalent sites per unit cell	2
Structure search	MP

Lattice parameters:

a (Å)	4.4122
b (Å)	5.4160
c (Å)	7.1405
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	170.631
Density (g/cm³)	5.248

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	341.3 meV/atom
Formation energy above hull	609.8 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: FeSe	7 entries found
Compounds with the same elements: Fe-Se	15 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	11.52 μ_B/cell
Averaged magnetic moment	1.44 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.79 T (= 628.7 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic anisotropy constant, K^a-c	-3.27 MJ/m³ (= -3.48 meV/cell)
Magnetic anisotropy constant, K^b-c	-2.90 MJ/m³ (= -3.09 meV/cell)
Magnetic anisotropy constant, K^b-a	0.37 MJ/m³ (= 0.39 meV/cell)
Magnetic easy axis	a
Magnetic hardness parameter, κ	2.58

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	Fe	4c	0.500000	0.500000	0.000000	2.41	.	.
2	Fe	4c	0.000000	0.500000	0.000000	2.41	.	.
3	Fe	4c	0.000000	0.000000	0.000000	2.41	.	.
4	Fe	4c	0.500000	0.000000	0.000000	2.41	.	.
5	Se	4g	0.500000	0.750000	0.743548	0.15	.	.
6	Se	4g	0.500000	0.250000	0.256452	0.15	.	.
7	Se	4g	0.000000	0.250000	0.743548	0.15	.	.
8	Se	4g	0.000000	0.750000	0.256452	0.15	.	.

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	Fe	4c	2	Fe	4c	2.21	.
1	Fe	4c	3	Fe	4c	3.49	.
1	Fe	4c	4	Fe	4c	2.71	.
1	Fe	4c	5	Se	4g	2.28	.
1	Fe	4c	6	Se	4g	2.28	.
1	Fe	4c	7	Se	4g	3.17	.
1	Fe	4c	8	Se	4g	3.17	.
2	Fe	4c	3	Fe	4c	2.71	.
2	Fe	4c	4	Fe	4c	3.49	.
2	Fe	4c	5	Se	4g	3.17	.
2	Fe	4c	6	Se	4g	3.17	.
2	Fe	4c	7	Se	4g	2.28	.
2	Fe	4c	8	Se	4g	2.28	.
3	Fe	4c	4	Fe	4c	2.21	.
3	Fe	4c	5	Se	4g	3.17	.
3	Fe	4c	6	Se	4g	3.17	.
3	Fe	4c	7	Se	4g	2.28	.
3	Fe	4c	8	Se	4g	2.28	.
4	Fe	4c	5	Se	4g	2.28	.
4	Fe	4c	6	Se	4g	2.28	.
4	Fe	4c	7	Se	4g	3.17	.
4	Fe	4c	8	Se	4g	3.17	.
5	Se	4g	6	Se	4g	4.41	.
5	Se	4g	7	Se	4g	3.49	.
5	Se	4g	8	Se	4g	4.12	.
6	Se	4g	7	Se	4g	4.12	.
6	Se	4g	8	Se	4g	3.49	.
7	Se	4g	8	Se	4g	4.41	.

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) = (14, 12, 8) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

FeSe

ID:

MMD-1052

Explore database:

Compounds with the same formula: FeSe (7 entries found)

Compounds with the same elements: Fe-Se (15 entries found)

Space group:

Crystal system

orthorhombic

Space group number

67

Hermann-Mauguin

Cmme

Hall

-C 2b 2

Point group

mmm

Structure data:

Normalized formula

FeSe

The number of formula units per unit cell

4

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

2

Structure search

MP

Lattice parameters:

a (Å)

4.4122

b (Å)

5.4160

c (Å)

7.1405

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

170.631

Density (g/cm3)

5.248

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

341.3 meV/atom

Formation energy above hull

609.8 meV/atom

Phase diagram:

Related structures:

Compounds with the same formula: FeSe

7 entries found

Compounds with the same elements: Fe-Se

15 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

11.52 μB/cell

Averaged magnetic moment

1.44 μB/atom

Magnetic polarization, Js = μ0Ms

0.79 T (= 628.7 emu/cm3)

Curie temperature, TC

Magnetic anisotropy constant, Ka-c

-3.27 MJ/m3 (= -3.48 meV/cell)

Magnetic anisotropy constant, Kb-c

-2.90 MJ/m3 (= -3.09 meV/cell)

Magnetic anisotropy constant, Kb-a

0.37 MJ/m3 (= 0.39 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

2.58

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

Site-resolved magnetic moments:

Volume (Å³)

Density (g/cm³)

11.52 μ_B/cell

1.44 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.79 T (= 628.7 emu/cm³)

Curie temperature, T_C

Magnetic anisotropy constant, K^a-c

-3.27 MJ/m³ (= -3.48 meV/cell)

Magnetic anisotropy constant, K^b-c

-2.90 MJ/m³ (= -3.09 meV/cell)

Magnetic anisotropy constant, K^b-a

0.37 MJ/m³ (= 0.39 meV/cell)