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CuBS2

Elasticity Data ELA

MP-ID: mp-12954 · Space group: I-42d (#122)

Basic Information

Formula
CuBS2
MP-ID
mp-12954
Elements
3
Sites
8
Density
4.0971
g/cm³
Volume
112.26
ų
Cell a
4.9848
Å
Cell b
4.9848
Å
Cell c
5.7301
Å
α Angle
115.78
°
β Angle
115.78
°
γ Angle
90.00
°
Space Group
I-42d
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
20.35 4.3646 38.7 (1,0,0)
32.21 2.7790 100.0 (1,1,0)
32.21 2.7790 33.3 (1,1,-2)
34.80 2.5778 23.7 (1,0,1)
34.80 2.5778 7.9 (0,1,-2)
36.04 2.4924 1.7 (2,0,-1)
41.73 2.1644 37.3 (2,-1,0)
41.73 2.1644 5.3 (1,2,-2)
50.97 1.7918 3.9 (2,1,0)
50.97 1.7918 6.6 (2,-1,-2)
51.88 1.7624 25.8 (2,-2,0)
53.97 1.6989 8.5 (1,0,2)
54.85 1.6737 12.0 (2,0,1)
54.85 1.6737 35.9 (0,2,1)
56.30 1.6342 3.1 (3,0,-1)
56.30 1.6342 9.4 (3,0,-2)
62.39 1.4883 7.1 (3,-1,0)
62.39 1.4883 21.4 (3,-1,-2)
66.62 1.4038 3.3 (2,1,1)
66.62 1.4038 1.1 (2,1,-4)
67.65 1.3848 12.9 (1,1,2)
68.68 1.3666 1.6 (3,-2,-1)
75.69 1.2565 8.0 (3,2,-1)
75.69 1.2565 2.7 (3,2,-4)
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Energy Properties

Formation Energy/atom
-0.59221
eV/atom
Energy/atom
-5.35556
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.0030
eV/atom
Volume/atom
14.03
ų
c/a Ratio
1.1495

Electronic Properties

Metallic
Non-metal
Band Gap
1.743
eV
Direct Gap
Yes
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
117.314
GPa
GVRH
63.314
GPa
Young's Modulus E
160.982
GPa
Poisson Ratio ν
0.271
Pugh Ratio K/G
1.853
Vickers Hardness Est.
8.003
GPa
Ductility
Brittle
Anisotropy
0.587
Lame λ
75.105
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.250

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5870
Homogeneous Poisson ν
0.2710
Debye Temperature
539.9
K
Sound Velocity
4,375.3
m/s
Homogeneity
0.2710

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-12954
Reference Citation

The crystal structure and related material properties of CuBS2 were obtained from the Materials Project database (MP-ID: mp-12954, 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_CuBS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98476057
_cell_length_b   4.98475992
_cell_length_c   5.73009074
_cell_angle_alpha   115.78296174
_cell_angle_beta   115.78296291
_cell_angle_gamma   90.00000228
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuBS2
_chemical_formula_sum   'Cu2 B2 S4'
_cell_volume   112.25620366
_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
  Cu  Cu0  1  0.25000000  0.75000000  0.50000000  1.0
  Cu  Cu1  1  0.00000000  0.00000000  0.00000000  1.0
  B  B2  1  0.50000000  0.50000000  0.00000000  1.0
  B  B3  1  0.75000000  0.25000000  0.50000000  1.0
  S  S4  1  0.82208718  0.87500000  0.25000000  1.0
  S  S5  1  0.62500000  0.17791282  0.75000000  1.0
  S  S6  1  0.42791282  0.37500000  0.25000000  1.0
  S  S7  1  0.12500000  0.57208718  0.75000000  1.0
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