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RbCu3S2

Elasticity Data ELA

MP-ID: mp-10985 · Space group: C2/m (#12)

Basic Information

Formula
RbCu3S2
MP-ID
mp-10985
Elements
3
Sites
12
Density
5.0759
g/cm³
Volume
222.61
ų
Cell a
3.8856
Å
Cell b
7.5493
Å
Cell c
8.4561
Å
α Angle
110.99
°
β Angle
90.00
°
γ Angle
104.91
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.27 7.8535 100.0 (0,0,1)
13.07 6.7752 3.0 (0,1,0)
20.24 4.3881 1.6 (0,1,1)
22.64 3.9267 14.0 (0,0,2)
24.46 3.6398 2.3 (0,2,-1)
25.34 3.5153 9.2 (1,-1,1)
26.31 3.3876 15.3 (0,2,0)
27.47 3.2468 9.2 (1,-1,-1)
27.68 3.2233 10.1 (0,2,-2)
29.71 3.0075 1.9 (1,-2,1)
30.24 2.9551 6.4 (0,1,2)
30.34 2.9456 2.3 (1,-2,0)
31.32 2.8560 37.8 (1,0,-2)
31.75 2.8183 13.4 (0,1,-3)
32.43 2.7605 3.2 (0,2,1)
33.32 2.6890 16.8 (1,-2,2)
34.25 2.6178 14.8 (0,0,3)
34.68 2.5867 19.5 (0,2,-3)
34.80 2.5780 1.7 (1,-1,-2)
34.80 2.5780 1.7 (1,0,2)
35.03 2.5619 85.4 (1,-2,-1)
37.12 2.4220 8.4 (0,3,-1)
37.88 2.3749 8.3 (0,3,-2)
39.99 2.2548 2.9 (1,0,-3)
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Energy Properties

Formation Energy/atom
-0.61527
eV/atom
Energy/atom
-4.20743
eV/atom
Energy above Hull
0.0065
eV/atom
Uncorrected Energy
-10.9817
eV/atom
Volume/atom
18.55
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.468
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
42.157
GPa
GVRH
19.923
GPa
Young's Modulus E
51.635
GPa
Poisson Ratio ν
0.296
Pugh Ratio K/G
2.116
Vickers Hardness Est.
1.790
GPa
Ductility
Brittle
Anisotropy
1.081
Lame λ
28.875
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.0810
Homogeneous Poisson ν
0.2960
Debye Temperature
273.9
K
Sound Velocity
2,211.8
m/s
Homogeneity
0.2960

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-10985
Reference Citation

The crystal structure and related material properties of RbCu3S2 were obtained from the Materials Project database (MP-ID: mp-10985, 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_RbCu3S2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.88562911
_cell_length_b   7.54930423
_cell_length_c   8.45609213
_cell_angle_alpha   110.99326795
_cell_angle_beta   90.00000000
_cell_angle_gamma   104.91289112
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbCu3S2
_chemical_formula_sum   'Rb2 Cu6 S4'
_cell_volume   222.61257448
_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
  Rb  Rb0  1  0.86499133  0.72998065  0.95726140  1.0
  Rb  Rb1  1  0.13500867  0.27001935  0.04273860  1.0
  Cu  Cu2  1  0.40680806  0.81361411  0.36462320  1.0
  Cu  Cu3  1  0.30957731  0.61915462  0.57402158  1.0
  Cu  Cu4  1  0.06587995  0.13176090  0.41319133  1.0
  Cu  Cu5  1  0.93412005  0.86823910  0.58680867  1.0
  Cu  Cu6  1  0.69042269  0.38084538  0.42597842  1.0
  Cu  Cu7  1  0.59319194  0.18638589  0.63537680  1.0
  S  S8  1  0.80908729  0.61817558  0.32008751  1.0
  S  S9  1  0.19091271  0.38182442  0.67991249  1.0
  S  S10  1  0.52535691  0.05071482  0.25075390  1.0
  S  S11  1  0.47464309  0.94928518  0.74924610  1.0
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