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MoSe2

Elasticity Data ELA

MP-ID: mp-7581 · Space group: R3m (#160)

Basic Information

Formula
MoSe2
MP-ID
mp-7581
Elements
2
Sites
3
Density
6.4371
g/cm³
Volume
65.49
ų
Cell a
7.1226
Å
Cell b
7.1226
Å
Cell c
7.1226
Å
α Angle
26.96
°
β Angle
26.96
°
γ Angle
26.96
°
Space Group
R3m
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
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 24)
2θd (Å)Ihkl
12.91 6.8598 100.0 (1,1,1)
25.98 3.4299 6.1 (2,2,2)
31.41 2.8477 47.3 (1,0,0)
32.33 2.7692 24.2 (1,1,0)
35.77 2.5099 45.6 (2,1,1)
38.18 2.3571 70.4 (2,2,1)
39.41 2.2866 2.8 (3,3,3)
44.05 2.0556 54.0 (3,2,2)
47.42 1.9172 27.6 (3,3,2)
53.43 1.7150 14.1 (4,4,4)
54.86 1.6735 4.3 (4,3,3)
55.34 1.6601 39.2 (1,0,-1)
57.08 1.6135 4.1 (2,0,1)
57.08 1.6135 8.1 (2,1,0)
58.89 1.5681 3.9 (4,3,4)
58.89 1.5681 2.0 (4,4,3)
62.12 1.4943 1.1 (3,1,2)
62.12 1.4943 2.1 (3,2,1)
65.03 1.4342 3.7 (1,-1,1)
65.03 1.4342 1.9 (1,1,-1)
65.56 1.4238 2.0 (2,0,0)
67.55 1.3868 2.0 (4,4,5)
67.55 1.3868 3.9 (5,4,4)
67.67 1.3846 4.5 (2,0,2)
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Energy Properties

Formation Energy/atom
-0.74925
eV/atom
Energy/atom
-18.98095
eV/atom
Energy above Hull
0.0007
eV/atom
Uncorrected Energy
-18.9810
eV/atom
Volume/atom
21.83
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
1.362
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
19.537
GPa
GVRH
14.459
GPa
Young's Modulus E
34.794
GPa
Poisson Ratio ν
0.203
Pugh Ratio K/G
1.351
Vickers Hardness Est.
3.711
GPa
Ductility
Ductile
Anisotropy
536.529
Lame λ
9.898
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
536.5290
Homogeneous Poisson ν
0.2030
Debye Temperature
243.8
K
Sound Velocity
1,655.1
m/s
Homogeneity
0.2030

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-7581
Reference Citation

The crystal structure and related material properties of MoSe2 were obtained from the Materials Project database (MP-ID: mp-7581, 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_MoSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.12257717
_cell_length_b   7.12257717
_cell_length_c   7.12257727
_cell_angle_alpha   26.95592167
_cell_angle_beta   26.95592167
_cell_angle_gamma   26.95592575
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoSe2
_chemical_formula_sum   'Mo1 Se2'
_cell_volume   65.48672249
_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
  Mo  Mo0  1  0.66675996  0.66675996  0.66675996  1.0
  Se  Se1  1  0.41384459  0.41384459  0.41384459  1.0
  Se  Se2  1  0.25306245  0.25306245  0.25306245  1.0
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