MoSe2

Elasticity Data ELA

MP-ID: mp-1023934 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

MoSe2

MP-ID

mp-1023934

Elements

Sites

Density

2.5098

g/cm³

Volume

167.96

Å³

Cell a

3.3204

Cell b

3.3204

Cell c

17.5913

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 11)

2θ	d (Å)	I	hkl
5.02	17.5913	100.0	(0,0,0,1)
10.06	8.7956	11.2	(0,0,0,2)
31.10	2.8755	1.2	(1,0,-1,0)
31.53	2.8379	1.7	(1,0,-1,1)
34.75	2.5818	1.3	(1,0,-1,3)
37.36	2.4067	1.3	(1,-1,0,4)
37.36	2.4067	2.5	(1,0,-1,4)
40.52	2.2265	1.5	(1,-1,0,5)
40.52	2.2265	3.0	(1,0,-1,5)
44.11	2.0529	1.1	(1,-1,0,6)
44.11	2.0529	2.1	(1,0,-1,6)

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Energy Properties

Formation Energy/atom

-0.73383

eV/atom

Energy/atom

-18.96553

eV/atom

Energy above Hull

0.0161

eV/atom

Uncorrected Energy

-18.9655

eV/atom

Volume/atom

55.99

Å³

c/a Ratio

5.2980

Electronic Properties

Metallic

Non-metal

Band Gap

1.431

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

9.262

GPa

G_VRH

6.363

GPa

Young's Modulus E

15.532

GPa

Poisson Ratio ν

0.221

Pugh Ratio K/G

1.456

Vickers Hardness Est.

0.806

GPa

Ductility

Ductile

Anisotropy

103.817

Lame λ

5.020

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 A^U

103.8170

Homogeneous Poisson ν

0.2210

Debye Temperature

189.6

Sound Velocity

1,761.7

m/s

Homogeneity

0.2210

Related Tasks

Related computation task IDs (6)

aaaclmgf aaadolwo aaadwbtz aaaegsse aaaepaus aaafbjln

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1023934

Reference Citation

The crystal structure and related material properties of MoSe2 were obtained from the Materials Project database (MP-ID: mp-1023934, 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_MoSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.32036508
_cell_length_b   3.32036477
_cell_length_c   17.59125276
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00002393
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoSe2
_chemical_formula_sum   'Mo1 Se2'
_cell_volume   167.95731806
_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  0.33333300  0.66666700  0.21792400  1.0
  Se  Se1  1  0.66666700  0.33333300  0.31193631  1.0
  Se  Se2  1  0.66666700  0.33333300  0.12391169  1.0

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