Navigation

HEAS Data Platform · Materials Science Database

MnS2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1018804 · Space group: Pnnm (#58)

Materials Project API

Basic Information

Formula
MnS2
MP-ID
mp-1018804
Elements
2
Sites
6
Density
4.6688
g/cm³
Volume
84.70
ų
Cell a
3.2580
Å
Cell b
4.6816
Å
Cell c
5.5529
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnnm
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 24)
2θd (Å)Ihkl
24.88 3.5793 63.5 (0,1,1)
31.85 2.8101 2.4 (1,0,1)
32.24 2.7764 23.9 (0,0,2)
33.51 2.6742 100.0 (1,1,0)
37.32 2.4094 50.9 (1,1,1)
37.67 2.3881 45.3 (0,1,2)
41.88 2.1570 7.2 (0,2,1)
47.19 1.9261 35.4 (1,1,2)
50.76 1.7985 77.6 (1,2,1)
51.03 1.7896 16.9 (0,2,2)
53.21 1.7213 21.2 (0,1,3)
56.49 1.6290 24.1 (2,0,0)
57.24 1.6094 36.3 (1,0,3)
58.88 1.5686 8.8 (1,2,2)
60.87 1.5220 7.3 (1,1,3)
61.75 1.5023 21.1 (0,3,1)
62.66 1.4827 8.3 (2,1,1)
64.14 1.4519 1.3 (0,2,3)
66.55 1.4050 4.9 (2,0,2)
68.82 1.3643 2.5 (1,3,1)
69.04 1.3604 2.3 (0,3,2)
69.90 1.3457 12.7 (2,1,2)
72.75 1.2999 2.5 (2,2,1)
75.78 1.2553 9.4 (1,3,2)
Get direct link

Energy Properties

Formation Energy/atom
-0.76636
eV/atom
Energy/atom
-11.01683
eV/atom
Energy above Hull
0.0331
eV/atom
Uncorrected Energy
-6.3327
eV/atom
Volume/atom
14.12
ų
c/a Ratio
1.7044

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.9688
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.023240
μB/ų

Elastic Properties

KVRH
126.738
GPa
GVRH
110.749
GPa
Young's Modulus E
257.300
GPa
Poisson Ratio ν
0.162
Pugh Ratio K/G
1.144
Vickers Hardness Est.
23.819
GPa
Ductility
Ductile
Anisotropy
0.595
Lame λ
52.905
GPa

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
0.680
Family
Binary Alloy
Matrix Element
S · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5950
Homogeneous Poisson ν
0.1620
Debye Temperature
659.6
K
Sound Velocity
5,355.5
m/s
Homogeneity
0.1620

Related Tasks

Related computation task IDs (5)
aaadmsfz aaadsmdy aaaeutyw aaafavgo aaafwwvc

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1018804
Reference Citation

The crystal structure and related material properties of MnS2 were obtained from the Materials Project database (MP-ID: mp-1018804, 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_MnS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25803300
_cell_length_b   4.68157300
_cell_length_c   5.55288100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnS2
_chemical_formula_sum   'Mn2 S4'
_cell_volume   84.69653534
_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
  Mn  Mn0  1  0.50000000  0.50000000  0.50000000  1.0
  Mn  Mn1  1  0.00000000  0.00000000  0.00000000  1.0
  S  S2  1  0.50000000  0.69813800  0.13161800  1.0
  S  S3  1  0.50000000  0.30186200  0.86838200  1.0
  S  S4  1  0.00000000  0.19813800  0.36838200  1.0
  S  S5  1  0.00000000  0.80186200  0.63161800  1.0
Get direct link