FeSe

Traditional Materials TRA

MP-ID: mp-1078945 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

FeSe

MP-ID

mp-1078945

Elements

Sites

Density

7.1307

g/cm³

Volume

125.57

Å³

Cell a

3.8286

Cell b

5.2843

Cell c

6.2067

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
27.37	3.2585	4.9	(1,0,1)
28.77	3.1034	2.1	(0,0,2)
32.28	2.7736	100.0	(1,1,1)
33.49	2.6760	54.9	(0,1,2)
33.93	2.6422	1.3	(0,2,0)
41.16	2.1933	19.4	(1,1,2)
41.53	2.1746	9.5	(1,2,0)
44.13	2.0523	85.7	(1,2,1)
45.06	2.0118	32.5	(0,2,2)
47.18	1.9265	5.5	(0,1,3)
47.50	1.9143	36.8	(2,0,0)
50.12	1.8201	49.7	(1,0,3)
54.12	1.6945	6.5	(0,3,1)
56.49	1.6289	3.2	(0,2,3)
59.36	1.5569	20.4	(2,1,2)
59.67	1.5495	14.5	(1,3,1)
60.43	1.5319	5.1	(0,3,2)
61.90	1.4989	3.6	(1,2,3)
62.37	1.4888	6.0	(0,1,4)
67.50	1.3876	3.0	(1,1,4)
67.55	1.3868	18.1	(2,2,2)
69.18	1.3579	3.1	(2,1,3)
70.17	1.3412	1.7	(0,3,3)
70.36	1.3380	6.4	(0,2,4)

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Energy Properties

Formation Energy/atom

-0.30062

eV/atom

Energy/atom

-6.28358

eV/atom

Energy above Hull

0.2073

eV/atom

Uncorrected Energy

-6.0476

eV/atom

Volume/atom

15.70

Å³

c/a Ratio

1.6212

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.3286

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.074290

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.571

Family

Fe-rich Alloy

Matrix Element

Fe · 0.500

Related Tasks

Related computation task IDs (5)

aaadmlrg aaadrzdx aaadxvvy aaaeuluq aaafxifz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078945

Reference Citation

The crystal structure and related material properties of FeSe were obtained from the Materials Project database (MP-ID: mp-1078945, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_FeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.82854800
_cell_length_b   5.28430500
_cell_length_c   6.20670900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSe
_chemical_formula_sum   'Fe4 Se4'
_cell_volume   125.56926633
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Fe  Fe0  1  0.75000000  0.48481300  0.28845300  1.0
  Fe  Fe1  1  0.75000000  0.98481300  0.21154700  1.0
  Fe  Fe2  1  0.25000000  0.51518700  0.71154700  1.0
  Fe  Fe3  1  0.25000000  0.01518700  0.78845300  1.0
  Se  Se4  1  0.75000000  0.28009900  0.91292300  1.0
  Se  Se5  1  0.75000000  0.78009900  0.58707700  1.0
  Se  Se6  1  0.25000000  0.71990100  0.08707700  1.0
  Se  Se7  1  0.25000000  0.21990100  0.41292300  1.0

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