Basic Information
Formula
MnSe
MP-ID
mp-999540
Elements
2
Sites
4
Density
4.2819
g/cm³
Volume
103.85
ų
Cell a
4.1979
Å
Cell b
4.1981
Å
Cell c
6.8046
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
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 |
|---|---|---|---|
| 24.48 | 3.6357 | 56.2 | (0,1,-1,0) |
| 24.49 | 3.6355 | 56.2 | (1,0,-1,0) |
| 24.49 | 3.6355 | 56.2 | (1,-1,0,0) |
| 26.19 | 3.4023 | 100.0 | (0,0,0,2) |
| 27.82 | 3.2067 | 40.2 | (0,1,-1,1) |
| 27.82 | 3.2066 | 40.2 | (1,0,-1,1) |
| 27.82 | 3.2066 | 40.2 | (1,-1,0,1) |
| 36.16 | 2.4842 | 20.9 | (0,1,-1,2) |
| 36.16 | 2.4842 | 41.9 | (1,0,-1,2) |
| 43.10 | 2.0990 | 47.4 | (1,1,-2,0) |
| 43.10 | 2.0990 | 47.4 | (1,-2,1,0) |
| 43.10 | 2.0989 | 47.4 | (2,-1,-1,0) |
| 47.23 | 1.9244 | 45.4 | (0,1,-1,3) |
| 47.23 | 1.9244 | 45.4 | (1,0,-1,3) |
| 47.23 | 1.9244 | 45.4 | (1,-1,0,3) |
| 50.19 | 1.8178 | 7.4 | (0,2,-2,0) |
| 50.19 | 1.8178 | 7.4 | (2,0,-2,0) |
| 50.19 | 1.8178 | 7.4 | (2,-2,0,0) |
| 51.13 | 1.7864 | 29.9 | (1,1,-2,2) |
| 51.13 | 1.7864 | 29.9 | (1,-2,1,2) |
| 51.13 | 1.7864 | 29.8 | (2,-1,-1,2) |
| 52.08 | 1.7562 | 6.8 | (0,2,-2,1) |
| 52.08 | 1.7562 | 6.8 | (2,0,-2,1) |
| 52.08 | 1.7562 | 6.8 | (2,-2,0,1) |
Energy Properties
Formation Energy/atom
-0.94990
eV/atom
Energy/atom
-15.44735
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.4474
eV/atom
Volume/atom
25.96
ų
c/a Ratio
1.6210
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
9.9999
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.096290
μB/ų
Elastic Properties
KVRH
51.300
GPa
GVRH
13.695
GPa
Young's Modulus E
37.728
GPa
Poisson Ratio ν
0.377
Pugh Ratio K/G
3.746
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
0.085
Lame λ
42.170
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mn · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0850
Homogeneous Poisson ν
0.3770
Debye Temperature
273.0
K
Sound Velocity
2,018.2
m/s
Homogeneity
0.3770
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999540
Reference Citation
The crystal structure and related material properties of MnSe were obtained from the Materials Project database (MP-ID: mp-999540, 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 4.19787289
_cell_length_b 4.19804940
_cell_length_c 6.80459918
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99859254
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnSe
_chemical_formula_sum 'Mn2 Se2'
_cell_volume 103.85231181
_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 0.66665128 0.33330256 0.49934394 1.0
Mn Mn1 1 0.33334872 0.66669744 0.99934394 1.0
Se Se2 1 0.66667697 0.33335295 0.87665606 1.0
Se Se3 1 0.33332303 0.66664705 0.37665606 1.0
