MoSe2

Elasticity Data ELA

MP-ID: mp-1025799 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

MoSe2

MP-ID

mp-1025799

Elements

Sites

Density

4.5044

g/cm³

Volume

280.75

Å³

Cell a

3.3214

Cell b

3.3214

Cell c

29.3876

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
3.01	29.3876	100.0	(0,0,0,1)
6.01	14.6938	11.2	(0,0,0,2)
12.05	7.3469	7.1	(0,0,0,4)
31.09	2.8764	1.9	(1,0,-1,0)
36.22	2.4803	1.3	(1,-1,0,6)
36.22	2.4803	2.6	(1,0,-1,6)
37.92	2.3729	3.3	(1,0,-1,7)
37.92	2.3729	1.7	(0,1,-1,7)
44.05	2.0556	1.3	(1,0,-1,10)
46.39	1.9575	1.2	(1,-1,0,11)
46.39	1.9575	2.4	(1,0,-1,11)

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Energy Properties

Formation Energy/atom

-0.74462

eV/atom

Energy/atom

-18.97632

eV/atom

Energy above Hull

0.0053

eV/atom

Uncorrected Energy

-18.9763

eV/atom

Volume/atom

31.19

Å³

c/a Ratio

8.8481

Electronic Properties

Metallic

Non-metal

Band Gap

1.160

Direct Gap

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

13.904

GPa

G_VRH

9.713

GPa

Young's Modulus E

23.635

GPa

Poisson Ratio ν

0.217

Pugh Ratio K/G

1.431

Vickers Hardness Est.

1.970

GPa

Ductility

Ductile

Anisotropy

804.249

Lame λ

7.429

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

804.2490

Homogeneous Poisson ν

0.2170

Debye Temperature

212.4

Sound Velocity

1,624.1

m/s

Homogeneity

0.2170

Related Tasks

Related computation task IDs (3)

aaacgkef aaaduxio aaaeljzk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025799

Reference Citation

The crystal structure and related material properties of MoSe2 were obtained from the Materials Project database (MP-ID: mp-1025799, 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   3.32135061
_cell_length_b   3.32135012
_cell_length_c   29.38758443
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001531
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoSe2
_chemical_formula_sum   'Mo3 Se6'
_cell_volume   280.75263235
_cell_formula_units_Z   3
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  0.66666700  0.33333300  0.34929400  1.0
  Mo  Mo1  1  0.33333300  0.66666700  0.11816760  1.0
  Mo  Mo2  1  0.33333300  0.66666700  0.58041940  1.0
  Se  Se3  1  0.33333300  0.66666700  0.40559932  1.0
  Se  Se4  1  0.66666700  0.33333300  0.17447242  1.0
  Se  Se5  1  0.66666700  0.33333300  0.63667940  1.0
  Se  Se6  1  0.33333300  0.66666700  0.29298868  1.0
  Se  Se7  1  0.66666700  0.33333300  0.06190860  1.0
  Se  Se8  1  0.66666700  0.33333300  0.52411558  1.0

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