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Cu2S

Elasticity Data ELA

MP-ID: mp-618991 · Space group: P4_32_12 (#96)

Basic Information

Formula
Cu2S
MP-ID
mp-618991
Elements
2
Sites
12
Density
6.0582
g/cm³
Volume
174.50
ų
Cell a
4.0592
Å
Cell b
4.0592
Å
Cell c
10.5904
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.01
°
Space Group
P4_32_12
Point Group
422
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
23.47 3.7904 33.0 (0,1,-1)
23.47 3.7904 33.1 (1,0,-1)
23.47 3.7903 33.0 (0,1,1)
23.47 3.7902 33.0 (1,0,1)
27.69 3.2216 20.7 (0,1,-2)
27.69 3.2216 20.8 (1,0,-2)
27.69 3.2215 20.6 (0,1,2)
27.69 3.2214 20.6 (1,0,2)
31.16 2.8705 100.0 (1,-1,0)
31.16 2.8700 99.9 (1,1,0)
32.31 2.7706 28.2 (1,-1,-1)
32.31 2.7705 28.2 (1,-1,1)
32.32 2.7702 28.1 (1,1,-1)
32.32 2.7701 28.3 (1,1,1)
33.86 2.6476 12.0 (0,0,4)
35.58 2.5236 7.0 (1,-1,-2)
35.58 2.5236 7.0 (1,-1,2)
35.58 2.5233 7.1 (1,1,-2)
35.58 2.5232 7.1 (1,1,2)
40.50 2.2272 17.4 (1,-1,-3)
40.50 2.2271 17.4 (1,-1,3)
40.51 2.2270 17.4 (1,1,-3)
40.51 2.2268 17.5 (1,1,3)
40.68 2.2177 90.2 (1,0,-4)
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Energy Properties

Formation Energy/atom
-0.19260
eV/atom
Energy/atom
-10.10181
eV/atom
Energy above Hull
0.0195
eV/atom
Uncorrected Energy
-10.1018
eV/atom
Volume/atom
14.54
ų
c/a Ratio
2.6090

Electronic Properties

Metallic
Non-metal
Band Gap
0.130
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
91.372
GPa
GVRH
29.117
GPa
Young's Modulus E
78.963
GPa
Poisson Ratio ν
0.356
Pugh Ratio K/G
3.138
Vickers Hardness Est.
0.771
GPa
Ductility
Brittle
Anisotropy
0.297
Lame λ
71.961
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.667
Element Family
3d-TM
Solute Fraction
0.333
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2970
Homogeneous Poisson ν
0.3560
Debye Temperature
300.8
K
Sound Velocity
2,466.8
m/s
Homogeneity
0.3560

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-618991
Reference Citation

The crystal structure and related material properties of Cu2S were obtained from the Materials Project database (MP-ID: mp-618991, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Cu2S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05915375
_cell_length_b   4.05919329
_cell_length_c   10.59043429
_cell_angle_alpha   90.00304113
_cell_angle_beta   90.00363021
_cell_angle_gamma   90.00972742
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2S
_chemical_formula_sum   'Cu8 S4'
_cell_volume   174.49741373
_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  0.08217982  0.58375077  0.33140976  1.0
  Cu  Cu1  1  0.41776948  0.08363537  0.41887110  1.0
  Cu  Cu2  1  0.91638108  0.58222615  0.08113302  1.0
  Cu  Cu3  1  0.91767632  0.41625419  0.83122569  1.0
  Cu  Cu4  1  0.41626165  0.91777551  0.16857267  1.0
  Cu  Cu5  1  0.58220044  0.91617761  0.91858544  1.0
  Cu  Cu6  1  0.08382077  0.41782601  0.58140176  1.0
  Cu  Cu7  1  0.58374858  0.08227682  0.66879822  1.0
  S  S8  1  0.42494115  0.57505598  0.74999519  1.0
  S  S9  1  0.07497695  0.07499288  1.00007556  1.0
  S  S10  1  0.92500654  0.92504504  0.49992538  1.0
  S  S11  1  0.57503621  0.42498569  0.25000223  1.0
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