Basic Information
Formula
MnSe
MP-ID
mp-10204
Elements
2
Sites
4
Density
5.7722
g/cm³
Volume
77.04
ų
Cell a
3.8594
Å
Cell b
3.8594
Å
Cell c
5.9724
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 26.67 | 3.3423 | 4.3 | (1,0,-1,0) |
| 29.92 | 2.9862 | 2.0 | (0,0,0,2) |
| 30.65 | 2.9167 | 100.0 | (1,0,-1,1) |
| 40.51 | 2.2269 | 88.5 | (1,0,-1,2) |
| 47.09 | 1.9297 | 18.8 | (1,1,-2,0) |
| 47.09 | 1.9297 | 37.7 | (2,-1,-1,0) |
| 53.58 | 1.7104 | 13.4 | (1,0,-1,3) |
| 53.58 | 1.7104 | 6.7 | (1,-1,0,3) |
| 56.80 | 1.6207 | 2.4 | (2,-1,-1,2) |
| 57.24 | 1.6093 | 10.9 | (2,0,-2,1) |
| 57.24 | 1.6093 | 5.5 | (2,-2,0,1) |
| 62.17 | 1.4931 | 7.9 | (0,0,0,4) |
| 63.83 | 1.4583 | 14.2 | (2,0,-2,2) |
| 63.83 | 1.4583 | 7.1 | (2,-2,0,2) |
| 74.07 | 1.2800 | 5.1 | (2,0,-2,3) |
| 74.07 | 1.2800 | 2.5 | (2,-2,0,3) |
| 77.18 | 1.2359 | 4.6 | (2,1,-3,1) |
| 77.18 | 1.2359 | 9.1 | (3,-1,-2,1) |
| 81.51 | 1.1809 | 7.1 | (1,1,-2,4) |
| 81.51 | 1.1809 | 14.2 | (2,-1,-1,4) |
| 83.00 | 1.1635 | 13.1 | (3,-1,-2,2) |
| 83.00 | 1.1635 | 6.6 | (3,-2,-1,2) |
| 86.53 | 1.1248 | 5.2 | (1,0,-1,5) |
| 87.57 | 1.1141 | 6.0 | (3,0,-3,0) |
Energy Properties
Formation Energy/atom
-0.93822
eV/atom
Energy/atom
-15.43567
eV/atom
Energy above Hull
0.0117
eV/atom
Uncorrected Energy
-6.6745
eV/atom
Volume/atom
19.26
ų
c/a Ratio
1.5475
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
8.6264
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.111970
μB/ų
Elastic Properties
KVRH
55.613
GPa
GVRH
26.089
GPa
Young's Modulus E
67.683
GPa
Poisson Ratio ν
0.297
Pugh Ratio K/G
2.132
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.103
Lame λ
38.220
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mn · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.701
Family
Binary Alloy
Matrix Element
Mn · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10204
Reference Citation
The crystal structure and related material properties of MnSe were obtained from the Materials Project database (MP-ID: mp-10204, 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_MnSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85936960
_cell_length_b 3.85936960
_cell_length_c 5.97241100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999313
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnSe
_chemical_formula_sum 'Mn2 Se2'
_cell_volume 77.03943544
_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
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.00000000 0.50000000 1.0
Se Se2 1 0.33333300 0.66666700 0.75000000 1.0
Se Se3 1 0.66666700 0.33333300 0.25000000 1.0
