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Cu2GeSe3

Elasticity Data ELA

MP-ID: mp-677105 · Space group: Cc (#9)

Basic Information

Formula
Cu2GeSe3
MP-ID
mp-677105
Elements
3
Sites
12
Density
5.6111
g/cm³
Volume
258.42
ų
Cell a
7.8815
Å
Cell b
11.7667
Å
Cell c
6.7865
Å
α Angle
30.13
°
β Angle
54.88
°
γ Angle
60.16
°
Space Group
Cc
Point Group
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
27.68 3.2231 100.0 (2,0,0)
27.77 3.2124 96.4 (0,0,1)
27.78 3.2113 96.6 (0,3,1)
27.85 3.2034 94.7 (2,3,2)
46.06 1.9706 46.9 (2,0,-1)
46.06 1.9705 46.9 (2,-3,-1)
46.07 1.9703 46.2 (4,3,2)
46.10 1.9690 47.0 (0,3,0)
46.27 1.9620 46.0 (2,3,3)
46.30 1.9611 45.9 (2,6,3)
54.54 1.6825 13.2 (4,0,1)
54.55 1.6821 13.2 (4,3,1)
54.62 1.6804 14.2 (2,-3,0)
54.62 1.6802 14.3 (2,3,0)
54.67 1.6790 13.3 (2,-3,-2)
54.70 1.6779 13.7 (2,0,2)
54.73 1.6771 13.6 (2,6,2)
54.74 1.6770 14.0 (4,3,3)
54.76 1.6764 14.1 (4,6,3)
54.81 1.6748 14.0 (0,3,3)
54.83 1.6744 13.9 (0,6,3)
54.96 1.6706 13.5 (2,6,4)
67.20 1.3931 14.3 (4,0,2)
67.23 1.3925 14.3 (4,6,2)
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Energy Properties

Formation Energy/atom
-0.48073
eV/atom
Energy/atom
-4.36559
eV/atom
Energy above Hull
0.0004
eV/atom
Uncorrected Energy
-13.3779
eV/atom
Volume/atom
21.54
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.017
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
58.829
GPa
GVRH
26.470
GPa
Young's Modulus E
69.053
GPa
Poisson Ratio ν
0.304
Pugh Ratio K/G
2.222
Vickers Hardness Est.
2.340
GPa
Ductility
Brittle
Anisotropy
0.773
Lame λ
41.182
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.7730
Homogeneous Poisson ν
0.3040
Debye Temperature
337.0
K
Sound Velocity
2,427.4
m/s
Homogeneity
0.3040

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-677105
Reference Citation

The crystal structure and related material properties of Cu2GeSe3 were obtained from the Materials Project database (MP-ID: mp-677105, 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_Cu2GeSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.88145459
_cell_length_b   11.76673814
_cell_length_c   6.78647418
_cell_angle_alpha   30.13371430
_cell_angle_beta   54.87510005
_cell_angle_gamma   60.16178652
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu2GeSe3
_chemical_formula_sum   'Cu4 Ge2 Se6'
_cell_volume   258.42083378
_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  0.99247455  0.99744391  0.99657733  1.0
  Cu  Cu1  1  0.99446127  0.66938716  0.99885874  1.0
  Cu  Cu2  1  0.49259418  0.33524517  0.99118572  1.0
  Cu  Cu3  1  0.49388994  0.66502878  0.00657923  1.0
  Ge  Ge4  1  0.01146826  0.33964773  0.98685229  1.0
  Ge  Ge5  1  0.51152131  0.99303471  0.00667426  1.0
  Se  Se6  1  0.12075742  0.33546255  0.25428878  1.0
  Se  Se7  1  0.12425441  0.66522575  0.24831012  1.0
  Se  Se8  1  0.62339850  0.33738351  0.23632685  1.0
  Se  Se9  1  0.12341580  0.99576090  0.24803145  1.0
  Se  Se10  1  0.62447228  0.66721390  0.24556385  1.0
  Se  Se11  1  0.62059408  0.99767493  0.26112439  1.0
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