MoS2

Elasticity Data ELA

MP-ID: mp-1025874 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

MoS2

MP-ID

mp-1025874

Elements

Sites

Density

3.1995

g/cm³

Volume

249.23

Å³

Cell a

3.1840

Cell b

3.1840

Cell c

28.3873

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 13)

2θ	d (Å)	I	hkl
3.11	28.3873	100.0	(0,0,0,1)
6.23	14.1937	11.0	(0,0,0,2)
12.47	7.0968	11.4	(0,0,0,4)
15.61	5.6775	2.9	(0,0,0,5)
32.47	2.7574	1.5	(1,0,-1,0)
34.91	2.5702	1.0	(1,0,-1,4)
37.76	2.3824	2.2	(1,0,-1,6)
37.76	2.3824	1.1	(0,1,-1,6)
39.52	2.2803	3.1	(1,0,-1,7)
39.52	2.2803	1.6	(0,1,-1,7)
48.30	1.8842	2.3	(1,0,-1,11)
48.30	1.8842	1.2	(0,1,-1,11)
57.93	1.5920	1.0	(1,1,-2,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.96173

eV/atom

Energy/atom

-15.00841

eV/atom

Energy above Hull

0.0044

eV/atom

Uncorrected Energy

-15.0084

eV/atom

Volume/atom

27.69

Å³

c/a Ratio

8.9156

Electronic Properties

Metallic

Non-metal

Band Gap

1.509

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

17.107

GPa

G_VRH

11.985

GPa

Young's Modulus E

29.148

GPa

Poisson Ratio ν

0.216

Pugh Ratio K/G

1.427

Vickers Hardness Est.

2.639

GPa

Ductility

Ductile

Anisotropy

842.833

Lame λ

9.117

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 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

842.8330

Homogeneous Poisson ν

0.2160

Debye Temperature

210.6

Sound Velocity

2,140.4

m/s

Homogeneity

0.2160

Related Tasks

Related computation task IDs (5)

aaadqdws aaaduahx aaaelijf aaaeplvj aaafaych

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025874

Reference Citation

The crystal structure and related material properties of MoS2 were obtained from the Materials Project database (MP-ID: mp-1025874, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_MoS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18401600
_cell_length_b   3.18401504
_cell_length_c   28.38731980
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001001
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoS2
_chemical_formula_sum   'Mo3 S6'
_cell_volume   249.23287646
_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  0.34529000  1.0
  Mo  Mo1  1  0.33333300  0.66666700  0.11712523  1.0
  Mo  Mo2  1  0.33333300  0.66666700  0.57345477  1.0
  S  S3  1  0.33333300  0.66666700  0.39995588  1.0
  S  S4  1  0.66666700  0.33333300  0.17179691  1.0
  S  S5  1  0.66666700  0.33333300  0.62810249  1.0
  S  S6  1  0.33333300  0.66666700  0.29062412  1.0
  S  S7  1  0.66666700  0.33333300  0.06247751  1.0
  S  S8  1  0.66666700  0.33333300  0.51878209  1.0

Get direct link