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MnSe

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-999540 · Space group: P6_3mc (#186)

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
Hexagonal P
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
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)
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Energy Properties

Formation Energy/atom
-0.94990
eV/atom
Energy/atom
-15.44735
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.4473
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

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mn · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.709
Family
Binary Alloy
Matrix Element
Mn · 0.500

Elasticity Features

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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
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