Basic Information
Formula
FeSe
MP-ID
mp-1090
Elements
2
Sites
4
Density
7.0951
g/cm³
Volume
63.10
ų
Cell a
3.8043
Å
Cell b
3.8043
Å
Cell c
5.0345
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 22)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 27.07 | 3.2946 | 6.7 | (1,0,-1,0) |
| 32.48 | 2.7568 | 100.0 | (1,0,-1,1) |
| 35.67 | 2.5173 | 1.1 | (0,0,0,2) |
| 45.34 | 2.0002 | 78.6 | (1,0,-1,2) |
| 47.82 | 1.9021 | 44.0 | (2,-1,-1,0) |
| 47.82 | 1.9021 | 22.0 | (1,1,-2,0) |
| 59.00 | 1.5656 | 5.8 | (2,-2,0,1) |
| 59.00 | 1.5656 | 11.7 | (2,0,-2,1) |
| 61.06 | 1.5176 | 1.8 | (2,-1,-1,2) |
| 62.07 | 1.4954 | 15.0 | (1,0,-1,3) |
| 68.01 | 1.3784 | 7.3 | (2,-2,0,2) |
| 68.01 | 1.3784 | 14.5 | (2,0,-2,2) |
| 75.54 | 1.2586 | 5.3 | (0,0,0,4) |
| 79.25 | 1.2088 | 5.0 | (3,-2,-1,1) |
| 79.25 | 1.2088 | 5.0 | (3,-1,-2,1) |
| 79.25 | 1.2088 | 5.0 | (2,1,-3,1) |
| 81.96 | 1.1756 | 2.3 | (2,-2,0,3) |
| 81.96 | 1.1756 | 4.6 | (2,0,-2,3) |
| 87.37 | 1.1161 | 14.6 | (3,-1,-2,2) |
| 87.37 | 1.1161 | 7.3 | (2,1,-3,2) |
| 89.17 | 1.0982 | 3.6 | (3,-3,0,0) |
| 89.17 | 1.0982 | 7.1 | (3,0,-3,0) |
Energy Properties
Formation Energy/atom
-0.31715
eV/atom
Energy/atom
-6.30012
eV/atom
Energy above Hull
0.1908
eV/atom
Uncorrected Energy
-6.0641
eV/atom
Volume/atom
15.77
ų
c/a Ratio
1.3234
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.3685
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.069230
μB/ų
Elastic Properties
KVRH
78.571
GPa
GVRH
36.343
GPa
Young's Modulus E
94.464
GPa
Poisson Ratio ν
0.300
Pugh Ratio K/G
2.162
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.172
Lame λ
54.342
GPa
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
A
Score
0.582
Family
Fe-rich Alloy
Matrix Element
Fe · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1090
Reference Citation
The crystal structure and related material properties of FeSe were obtained from the Materials Project database (MP-ID: mp-1090, 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
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Raw CIF Data
# generated using pymatgen
data_FeSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80424851
_cell_length_b 3.80424851
_cell_length_c 5.03449500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000888
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeSe
_chemical_formula_sum 'Fe2 Se2'
_cell_volume 63.09925988
_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 0.00000000 0.00000000 0.50000000 1.0
Fe Fe1 1 0.00000000 0.00000000 0.00000000 1.0
Se Se2 1 0.33333300 0.66666700 0.25000000 1.0
Se Se3 1 0.66666700 0.33333300 0.75000000 1.0
