MoS2

Elasticity Data ELA

MP-ID: mp-1023924 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

MoS2

MP-ID

mp-1023924

Elements

Sites

Density

1.7464

g/cm³

Volume

152.20

Å³

Cell a

3.1841

Cell b

3.1841

Cell c

17.3346

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 12)

2θ	d (Å)	I	hkl
5.10	17.3346	100.0	(0,0,0,1)
10.21	8.6673	15.4	(0,0,0,2)
15.33	5.7782	3.0	(0,0,0,3)
32.89	2.7233	1.7	(1,0,-1,1)
34.12	2.6278	1.6	(1,0,-1,2)
36.09	2.4887	1.8	(1,0,-1,3)
38.70	2.3265	2.2	(1,0,-1,4)
38.70	2.3265	1.1	(0,1,-1,4)
41.86	2.1581	2.2	(1,0,-1,5)
41.86	2.1581	1.1	(0,1,-1,5)
45.47	1.9948	1.7	(1,0,-1,6)
49.47	1.8425	1.1	(1,0,-1,7)

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Energy Properties

Formation Energy/atom

-0.95170

eV/atom

Energy/atom

-14.99839

eV/atom

Energy above Hull

0.0144

eV/atom

Uncorrected Energy

-14.9984

eV/atom

Volume/atom

50.73

Å³

c/a Ratio

5.4441

Electronic Properties

Metallic

Non-metal

Band Gap

1.661

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

10.685

GPa

G_VRH

8.675

GPa

Young's Modulus E

20.482

GPa

Poisson Ratio ν

0.181

Pugh Ratio K/G

1.232

Vickers Hardness Est.

2.547

GPa

Ductility

Ductile

Anisotropy

70.178

Lame λ

4.902

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

70.1780

Homogeneous Poisson ν

0.1810

Debye Temperature

197.4

Sound Velocity

2,455.5

m/s

Homogeneity

0.1810

Related Tasks

Related computation task IDs (6)

aaaclmgc aaadoonb aaadwamd aaaegwea aaaeozdo aaafblyn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1023924

Reference Citation

The crystal structure and related material properties of MoS2 were obtained from the Materials Project database (MP-ID: mp-1023924, 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_MoS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.18412680
_cell_length_b   3.18412536
_cell_length_c   17.33459995
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001491
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoS2
_chemical_formula_sum   'Mo1 S2'
_cell_volume   152.20359213
_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  0.21329500  1.0
  S  S1  1  0.66666700  0.33333300  0.30278798  1.0
  S  S2  1  0.66666700  0.33333300  0.12380102  1.0

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