CuS2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1068 · Space group: Pa-3 (#205)

Materials Project API

Basic Information

Formula

CuS2

MP-ID

mp-1068

Elements

Sites

Density

4.3935

g/cm³

Volume

193.02

Å³

Cell a

5.7792

Cell b

5.7791

Cell c

5.7793

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pa-3

Point Group

m-3

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

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
26.72	3.3366	40.5	(1,1,1)
26.72	3.3366	40.5	(1,1,-1)
30.95	2.8897	100.0	(0,0,2)
30.95	2.8896	100.0	(2,0,0)
30.95	2.8896	100.0	(0,2,0)
34.71	2.5846	12.6	(1,0,2)
34.71	2.5846	12.6	(1,0,-2)
34.71	2.5845	25.2	(2,1,0)
34.71	2.5845	25.2	(0,2,1)
38.14	2.3594	12.2	(1,1,2)
38.14	2.3594	12.2	(1,1,-2)
38.14	2.3594	12.2	(2,1,1)
38.14	2.3593	12.2	(2,1,-1)
38.14	2.3593	12.2	(1,2,1)
38.14	2.3593	12.2	(1,2,-1)
44.33	2.0433	25.3	(2,0,2)
44.33	2.0433	25.3	(2,0,-2)
44.33	2.0433	50.7	(0,2,2)
44.33	2.0432	50.6	(2,2,0)
52.52	1.7425	35.9	(1,1,3)
52.52	1.7425	35.9	(1,1,-3)
52.52	1.7425	35.9	(3,1,1)
52.52	1.7425	35.9	(3,1,-1)
52.52	1.7425	35.9	(1,3,1)

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Energy Properties

Formation Energy/atom

-0.17605

eV/atom

Energy/atom

-9.14767

eV/atom

Energy above Hull

0.0091

eV/atom

Uncorrected Energy

-9.1477

eV/atom

Volume/atom

16.09

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

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

53.369

GPa

G_VRH

32.823

GPa

Young's Modulus E

81.717

GPa

Poisson Ratio ν

0.245

Pugh Ratio K/G

1.626

Vickers Hardness Est.

5.730

GPa

Ductility

Ductile

Anisotropy

0.409

Lame λ

31.487

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

Score

0.696

Family

Binary Alloy

Matrix Element

S · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4090

Homogeneous Poisson ν

0.2450

Debye Temperature

357.6

Sound Velocity

3,032.6

m/s

Homogeneity

0.2450

Related Tasks

Related computation task IDs (5)

aaadnasc aaadslqv aaaemohz aaaerjzf aaafxdrb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1068

Reference Citation

The crystal structure and related material properties of CuS2 were obtained from the Materials Project database (MP-ID: mp-1068, 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…

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Raw CIF Data

# generated using pymatgen
data_CuS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77919803
_cell_length_b   5.77912311
_cell_length_c   5.77931416
_cell_angle_alpha   90.00000000
_cell_angle_beta   89.99957855
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuS2
_chemical_formula_sum   'Cu4 S8'
_cell_volume   193.02156187
_cell_formula_units_Z   4
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
  Cu  Cu0  1  -0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu1  1  -0.00000000  0.00000000  -0.00000000  1.0
  Cu  Cu2  1  0.50000000  0.50000000  -0.00000000  1.0
  Cu  Cu3  1  0.50000000  0.00000000  0.50000000  1.0
  S  S4  1  0.10072117  0.60072642  0.89928033  1.0
  S  S5  1  0.89927883  0.39927358  0.10071967  1.0
  S  S6  1  0.39927683  0.10072642  0.89928433  1.0
  S  S7  1  0.89927883  0.10072642  0.60071967  1.0
  S  S8  1  0.60072317  0.60072642  0.60071567  1.0
  S  S9  1  0.39927683  0.39927358  0.39928433  1.0
  S  S10  1  0.10072117  0.89927358  0.39928033  1.0
  S  S11  1  0.60072317  0.89927358  0.10071567  1.0

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