MoS2

弹性数据 ELA

MP-ID: mp-1023939 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

MoS2

MP-ID

mp-1023939

Elements

Sites

Density

2.7932

g/cm³

Volume

190.32

Å³

Cell a

3.1845

Cell b

3.1845

Cell c

21.6705

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

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
4.08	21.6705	100.0	(0,0,0,1)
8.16	10.8353	4.5	(0,0,0,2)
12.25	7.2235	12.2	(0,0,0,3)
16.36	5.4176	2.5	(0,0,0,4)
38.70	2.3268	1.8	(1,-1,0,5)
38.70	2.3268	1.8	(0,1,-1,5)
38.70	2.3268	1.8	(1,0,-1,5)
47.02	1.9325	1.1	(1,-1,0,8)
47.02	1.9325	1.1	(0,1,-1,8)
47.02	1.9325	1.1	(1,0,-1,8)
50.30	1.8138	1.2	(1,-1,0,9)

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Energy Properties

Formation Energy/atom

-0.95891

eV/atom

Energy/atom

-15.00559

eV/atom

Energy above Hull

0.0072

eV/atom

Uncorrected Energy

-15.0056

eV/atom

Volume/atom

31.72

Å³

c/a Ratio

6.8049

Electronic Properties

Metallic

Non-metal

Band Gap

1.554

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

15.035

GPa

G_VRH

10.803

GPa

Young's Modulus E

26.147

GPa

Poisson Ratio ν

0.210

Pugh Ratio K/G

1.392

Vickers Hardness Est.

2.466

GPa

Ductility

Ductile

Anisotropy

143.855

Lame λ

7.833

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

143.8550

Homogeneous Poisson ν

0.2100

Debye Temperature

204.4

Sound Velocity

2,173.5

m/s

Homogeneity

0.2100

Related Tasks

Related computation task IDs (5)

aaadohbi aaadvqxk aaaegtwk aaaepfsy aaaficae

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1023939

Reference Citation

The crystal structure and related material properties of MoS2 were obtained from the Materials Project database (MP-ID: mp-1023939, 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   3.18454084
_cell_length_b   3.18454207
_cell_length_c   21.67053472
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00003054
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoS2
_chemical_formula_sum   'Mo2 S4'
_cell_volume   190.32416776
_cell_formula_units_Z   2
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  0.44786727  1.0
  Mo  Mo1  1  0.33333300  0.66666700  0.15018773  1.0
  S  S2  1  0.33333300  0.66666700  0.51940211  1.0
  S  S3  1  0.66666700  0.33333300  0.22177650  1.0
  S  S4  1  0.33333300  0.66666700  0.37627850  1.0
  S  S5  1  0.66666700  0.33333300  0.07865289  1.0

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