FeSe

Traditional Materials TRA

MP-ID: mp-1078538 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

FeSe

MP-ID

mp-1078538

Elements

Sites

Density

6.9712

g/cm³

Volume

128.44

Å³

Cell a

3.8535

Cell b

5.0562

Cell c

6.5921

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
26.80	3.3268	6.5	(1,0,1)
27.05	3.2961	3.4	(0,0,2)
32.21	2.7792	100.0	(1,1,1)
32.42	2.7612	49.6	(0,1,2)
35.51	2.5281	1.6	(0,2,0)
45.04	2.0129	78.9	(1,2,1)
45.20	2.0060	38.3	(0,2,2)
47.17	1.9268	33.9	(2,0,0)
47.64	1.9088	65.4	(1,0,3)
58.40	1.5801	17.8	(2,1,2)
58.94	1.5669	8.5	(0,1,4)
60.80	1.5234	1.8	(1,2,3)
61.70	1.5035	14.5	(1,3,1)
61.83	1.5006	7.4	(0,3,2)
67.39	1.3896	21.6	(2,2,2)
67.89	1.3806	10.8	(0,2,4)
75.16	1.2641	7.8	(0,4,0)
78.13	1.2233	7.6	(3,1,1)
78.72	1.2157	7.3	(2,1,4)
79.07	1.2111	7.5	(1,1,5)
81.26	1.1839	6.8	(2,3,2)
81.73	1.1783	3.2	(0,3,4)
86.20	1.1283	11.1	(3,2,1)
86.78	1.1222	11.0	(2,2,4)

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Energy Properties

Formation Energy/atom

-0.14298

eV/atom

Energy/atom

-6.12595

eV/atom

Energy above Hull

0.3649

eV/atom

Uncorrected Energy

-5.8899

eV/atom

Volume/atom

16.06

Å³

c/a Ratio

1.7107

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0040

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

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

0.509

Family

Fe-rich Alloy

Matrix Element

Fe · 0.500

Related Tasks

Related computation task IDs (5)

aaaddzri aaadmqwz aaadrzex aaaeurot aaafscll

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078538

Reference Citation

The crystal structure and related material properties of FeSe were obtained from the Materials Project database (MP-ID: mp-1078538, 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   3.85351900
_cell_length_b   5.05622000
_cell_length_c   6.59212500
_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   128.44254454
_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  0.49709500  0.24407500  1.0
  Fe  Fe1  1  0.75000000  0.99709500  0.25592500  1.0
  Fe  Fe2  1  0.25000000  0.50290500  0.75592500  1.0
  Fe  Fe3  1  0.25000000  0.00290500  0.74407500  1.0
  Se  Se4  1  0.75000000  0.24133000  0.91602700  1.0
  Se  Se5  1  0.75000000  0.74133000  0.58397300  1.0
  Se  Se6  1  0.25000000  0.75867000  0.08397300  1.0
  Se  Se7  1  0.25000000  0.25867000  0.41602700  1.0

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