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MnSe

Elasticity Data ELA

MP-ID: mp-2293 · Space group: F-43m (#216)

Basic Information

Formula
MnSe
MP-ID
mp-2293
Elements
2
Sites
2
Density
4.2843
g/cm³
Volume
51.90
ų
Cell a
4.1868
Å
Cell b
4.1868
Å
Cell c
4.1868
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
Cubic F
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 23)
2θd (Å)Ihkl
26.07 3.4185 100.0 (1,1,1)
30.19 2.9605 1.9 (1,0,1)
43.22 2.0934 35.8 (2,1,1)
43.22 2.0934 23.9 (1,1,2)
43.22 2.0934 11.9 (1,0,-1)
51.17 1.7853 7.4 (0,2,1)
51.17 1.7853 25.8 (2,0,1)
51.17 1.7853 11.0 (2,1,0)
62.77 1.4803 7.5 (2,0,2)
62.77 1.4803 3.7 (2,2,0)
69.16 1.3584 2.9 (1,-2,0)
69.16 1.3584 7.2 (3,1,1)
69.16 1.3584 2.9 (0,2,-1)
69.16 1.3584 4.3 (2,0,-1)
79.26 1.2086 3.7 (0,3,1)
79.26 1.2086 7.5 (3,3,2)
79.26 1.2086 3.7 (1,3,0)
79.26 1.2086 5.6 (3,1,0)
79.26 1.2086 1.9 (1,1,-2)
85.15 1.1395 4.9 (3,0,2)
85.15 1.1395 3.3 (2,-1,2)
85.15 1.1395 2.5 (3,3,1)
85.15 1.1395 1.6 (3,2,0)
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Energy Properties

Formation Energy/atom
-0.94636
eV/atom
Energy/atom
-15.44381
eV/atom
Energy above Hull
0.0035
eV/atom
Uncorrected Energy
-15.4438
eV/atom
Volume/atom
25.95
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.048
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
5.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.096340
μB/ų

Elastic Properties

KVRH
53.225
GPa
GVRH
13.311
GPa
Young's Modulus E
36.860
GPa
Poisson Ratio ν
0.385
Pugh Ratio K/G
3.999
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
0.808
Lame λ
44.351
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mn · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.8080
Homogeneous Poisson ν
0.3850
Debye Temperature
269.4
K
Sound Velocity
1,991.1
m/s
Homogeneity
0.3850

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-2293
Reference Citation

The crystal structure and related material properties of MnSe were obtained from the Materials Project database (MP-ID: mp-2293, 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   4.18683553
_cell_length_b   4.18683590
_cell_length_c   4.18683535
_cell_angle_alpha   59.99998775
_cell_angle_beta   59.99998483
_cell_angle_gamma   60.00000237
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnSe
_chemical_formula_sum   'Mn1 Se1'
_cell_volume   51.89704653
_cell_formula_units_Z   1
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
  Se  Se1  1  0.25000000  0.25000000  0.25000000  1.0
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