MoS2

弹性数据 ELA

MP-ID: mp-1018809 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

MoS2

MP-ID

mp-1018809

Elements

Sites

Density

4.5905

g/cm³

Volume

115.81

Å³

Cell a

3.1854

Cell b

3.1854

Cell c

13.1784

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

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 24)

2θ	d (Å)	I	hkl
13.44	6.5892	100.0	(0,0,0,2)
27.06	3.2946	1.6	(0,0,0,4)
32.46	2.7587	4.5	(0,1,-1,0)
32.46	2.7587	4.5	(1,0,-1,0)
32.46	2.7587	4.5	(1,-1,0,0)
33.18	2.7002	1.8	(0,1,-1,1)
33.18	2.7002	1.8	(1,0,-1,1)
33.18	2.7002	1.8	(1,-1,0,-1)
33.18	2.7001	1.8	(1,0,-1,-1)
33.18	2.7001	1.8	(1,-1,0,1)
33.18	2.7001	1.8	(0,1,-1,-1)
35.27	2.5447	7.7	(0,1,-1,2)
35.27	2.5447	7.7	(1,0,-1,2)
35.27	2.5447	7.7	(1,-1,0,-2)
35.27	2.5446	7.7	(1,0,-1,-2)
35.27	2.5446	7.7	(1,-1,0,2)
35.27	2.5446	7.7	(0,1,-1,-2)
41.10	2.1964	3.6	(0,0,0,6)
42.75	2.1152	8.2	(0,1,-1,4)
42.75	2.1151	8.2	(1,0,-1,4)
42.75	2.1151	8.2	(1,-1,0,-4)
42.75	2.1151	8.2	(1,0,-1,-4)
42.75	2.1151	8.2	(1,-1,0,4)
42.75	2.1150	8.2	(0,1,-1,-4)

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Energy Properties

Formation Energy/atom

-0.96375

eV/atom

Energy/atom

-15.01044

eV/atom

Energy above Hull

0.0024

eV/atom

Uncorrected Energy

-15.0104

eV/atom

Volume/atom

19.30

Å³

c/a Ratio

4.1371

Electronic Properties

Metallic

Non-metal

Band Gap

1.336

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

27.047

GPa

G_VRH

17.899

GPa

Young's Modulus E

43.993

GPa

Poisson Ratio ν

0.229

Pugh Ratio K/G

1.511

Vickers Hardness Est.

3.671

GPa

Ductility

Ductile

Anisotropy

158.330

Lame λ

15.114

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

158.3300

Homogeneous Poisson ν

0.2290

Debye Temperature

242.7

Sound Velocity

2,186.9

m/s

Homogeneity

0.2290

Related Tasks

Related computation task IDs (5)

aaadmnht aaaeijdy aaaeuqsg aaafaxma aaafjilg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018809

Reference Citation

The crystal structure and related material properties of MoS2 were obtained from the Materials Project database (MP-ID: mp-1018809, 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   3.18542361
_cell_length_b   3.18544102
_cell_length_c   13.17839091
_cell_angle_alpha   89.99679218
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99977069
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoS2
_chemical_formula_sum   'Mo2 S4'
_cell_volume   115.80592571
_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  -0.00000190  -0.00000279  0.25000244  1.0
  Mo  Mo1  1  0.00000190  0.00000279  0.74999756  1.0
  S  S2  1  0.33332658  0.66665615  0.36774304  1.0
  S  S3  1  0.66667342  0.33334385  0.63225696  1.0
  S  S4  1  0.66664504  0.33328708  0.86769892  1.0
  S  S5  1  0.33335496  0.66671292  0.13230108  1.0

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