FeSe

传统材料 TRA

MP-ID: mp-1018075 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

FeSe

MP-ID

mp-1018075

Elements

Sites

Density

7.8763

g/cm³

Volume

56.84

Å³

Cell a

4.3369

Cell b

4.3369

Cell c

3.0221

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

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 9)

2θ	d (Å)	I	hkl
29.12	3.0667	2.9	(1,1,0)
29.56	3.0221	1.4	(0,0,1)
41.65	2.1685	51.3	(2,0,0)
41.97	2.1525	100.0	(1,1,1)
51.90	1.7618	1.4	(2,0,1)
60.37	1.5333	16.3	(2,2,0)
61.35	1.5110	7.7	(0,0,2)
76.24	1.2489	31.9	(3,1,1)
76.90	1.2397	15.5	(2,0,2)

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Energy Properties

Formation Energy/atom

0.01627

eV/atom

Energy/atom

-5.96670

eV/atom

Energy above Hull

0.5242

eV/atom

Uncorrected Energy

-5.7307

eV/atom

Volume/atom

14.21

Å³

c/a Ratio

0.6968

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.7723

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.066370

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

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 (4)

aaacioyc aaaegisi aaaeujej aaafbyux

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018075

Reference Citation

The crystal structure and related material properties of FeSe were obtained from the Materials Project database (MP-ID: mp-1018075, 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   4.33692700
_cell_length_b   4.33692700
_cell_length_c   3.02204800
_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   'Fe2 Se2'
_cell_volume   56.84150683
_cell_formula_units_Z   2
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  0.50000000  0.00000000  0.51089800  1.0
  Fe  Fe1  1  0.00000000  0.50000000  0.48910200  1.0
  Se  Se2  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se3  1  0.50000000  0.50000000  0.00000000  1.0

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