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MoS2

Traditional Materials TRA

MP-ID: mp-990083 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula
MoS2
MP-ID
mp-990083
Elements
2
Sites
54
Density
2.6720
g/cm³
Volume
1,790.58
ų
Cell a
3.1630
Å
Cell b
13.0210
Å
Cell c
43.4765
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmmn
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
No
Packing Fraction
-

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 4)
2θd (Å)Ihkl
2.03 43.4765 100.0 (0,0,1)
4.06 21.7383 1.4 (0,0,2)
13.60 6.5105 2.4 (0,2,0)
13.75 6.4387 1.4 (0,2,1)
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Energy Properties

Formation Energy/atom
-0.79979
eV/atom
Energy/atom
-14.84647
eV/atom
Energy above Hull
0.1664
eV/atom
Uncorrected Energy
-7.0727
eV/atom
Volume/atom
33.16
ų
c/a Ratio
13.7454

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.6636
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.001490
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.592
Family
Binary Alloy
Matrix Element
S · 0.667

Related Tasks

Related computation task IDs (1)
aaaceiqh

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-990083
Reference Citation

The crystal structure and related material properties of MoS2 were obtained from the Materials Project database (MP-ID: mp-990083, 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
Raw CIF Data 
# generated using pymatgen
data_MoS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.16298100
_cell_length_b   13.02096500
_cell_length_c   43.47651700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoS2
_chemical_formula_sum   'Mo18 S36'
_cell_volume   1790.58317413
_cell_formula_units_Z   18
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  0.00000000  0.00000000  0.05303300  1.0
  Mo  Mo1  1  0.00000000  0.50000000  0.88318100  1.0
  Mo  Mo2  1  0.50000000  0.50000000  0.94696700  1.0
  Mo  Mo3  1  0.00000000  0.00000000  0.92532600  1.0
  Mo  Mo4  1  0.00000000  0.50000000  0.01078300  1.0
  Mo  Mo5  1  0.50000000  0.50000000  0.81955900  1.0
  Mo  Mo6  1  0.00000000  0.50000000  0.13864500  1.0
  Mo  Mo7  1  0.00000000  0.00000000  0.79693100  1.0
  Mo  Mo8  1  0.00000000  0.00000000  0.18044100  1.0
  Mo  Mo9  1  0.50000000  0.00000000  0.11681900  1.0
  Mo  Mo10  1  0.50000000  0.50000000  0.20306900  1.0
  Mo  Mo11  1  0.50000000  0.00000000  0.98921700  1.0
  Mo  Mo12  1  0.00000000  0.50000000  0.26278900  1.0
  Mo  Mo13  1  0.50000000  0.00000000  0.86135500  1.0
  Mo  Mo14  1  0.50000000  0.50000000  0.07467400  1.0
  Mo  Mo15  1  0.00000000  0.50000000  0.75572000  1.0
  Mo  Mo16  1  0.50000000  0.00000000  0.73721100  1.0
  Mo  Mo17  1  0.50000000  0.00000000  0.24428000  1.0
  S  S18  1  0.50000000  0.38424300  0.73317000  1.0
  S  S19  1  0.50000000  0.12045900  0.07441100  1.0
  S  S20  1  0.00000000  0.61996800  0.18124100  1.0
  S  S21  1  0.00000000  0.12025500  0.88276900  1.0
  S  S22  1  0.50000000  0.11996800  0.81875900  1.0
  S  S23  1  0.50000000  0.37943500  0.86181400  1.0
  S  S24  1  0.50000000  0.87954100  0.07441100  1.0
  S  S25  1  0.00000000  0.11575700  0.26683000  1.0
  S  S26  1  0.00000000  0.87974500  0.88276900  1.0
  S  S27  1  0.00000000  0.62045900  0.92558900  1.0
  S  S28  1  0.50000000  0.12022700  0.20195000  1.0
  S  S29  1  0.50000000  0.62056500  0.86181400  1.0
  S  S30  1  0.50000000  0.61575700  0.73317000  1.0
  S  S31  1  0.50000000  0.37974500  0.11723100  1.0
  S  S32  1  0.00000000  0.38003200  0.18124100  1.0
  S  S33  1  0.50000000  0.62046600  0.98940800  1.0
  S  S34  1  0.00000000  0.88424300  0.26683000  1.0
  S  S35  1  0.50000000  0.37456600  0.24579600  1.0
  S  S36  1  0.00000000  0.12046600  0.01059200  1.0
  S  S37  1  0.50000000  0.12043800  0.94673800  1.0
  S  S38  1  0.00000000  0.12056500  0.13818600  1.0
  S  S39  1  0.00000000  0.87456600  0.75420400  1.0
  S  S40  1  0.50000000  0.62543400  0.24579600  1.0
  S  S41  1  0.50000000  0.37953400  0.98940800  1.0
  S  S42  1  0.50000000  0.62025500  0.11723100  1.0
  S  S43  1  0.00000000  0.37977300  0.79805000  1.0
  S  S44  1  0.00000000  0.37954100  0.92558900  1.0
  S  S45  1  0.00000000  0.87953400  0.01059200  1.0
  S  S46  1  0.50000000  0.88003200  0.81875900  1.0
  S  S47  1  0.00000000  0.62043800  0.05326200  1.0
  S  S48  1  0.50000000  0.87956200  0.94673800  1.0
  S  S49  1  0.00000000  0.37956200  0.05326200  1.0
  S  S50  1  0.00000000  0.87943500  0.13818600  1.0
  S  S51  1  0.50000000  0.87977300  0.20195000  1.0
  S  S52  1  0.00000000  0.12543400  0.75420400  1.0
  S  S53  1  0.00000000  0.62022700  0.79805000  1.0
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