Navigation

HEAS Data Platform · Materials Science Database

Ga2Se3

Elasticity Data ELA

MP-ID: mp-1340 · Space group: Cc (#9)

Basic Information

Formula
Ga2Se3
MP-ID
mp-1340
Elements
2
Sites
10
Density
4.9652
g/cm³
Volume
251.71
ų
Cell a
6.7248
Å
Cell b
6.6910
Å
Cell c
6.7954
Å
α Angle
80.88
°
β Angle
60.34
°
γ Angle
71.32
°
Space Group
Cc
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
Yes
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
15.00 5.9052 6.9 (0,0,1)
15.81 5.6069 12.9 (1,0,0)
15.81 5.6069 12.9 (1,0,1)
17.92 4.9486 2.7 (1,1,0)
17.93 4.9485 2.7 (1,1,1)
20.56 4.3207 8.3 (0,1,-1)
20.56 4.3207 8.3 (0,1,1)
23.97 3.7123 2.1 (1,-1,1)
23.97 3.7123 2.1 (1,-1,0)
27.96 3.1913 100.0 (1,1,-1)
27.96 3.1913 100.0 (1,1,2)
28.01 3.1853 89.8 (2,0,1)
28.16 3.1693 99.2 (0,2,0)
28.17 3.1680 5.7 (1,2,0)
28.17 3.1679 5.7 (1,2,1)
30.27 2.9526 1.5 (0,0,2)
31.03 2.8820 5.6 (2,1,0)
31.03 2.8819 5.6 (2,1,2)
31.92 2.8035 2.0 (2,0,0)
31.92 2.8034 2.0 (2,0,2)
32.05 2.7925 2.5 (0,2,-1)
32.05 2.7925 2.5 (0,2,1)
32.27 2.7744 7.0 (1,-1,2)
32.27 2.7744 7.0 (1,-1,-1)
Get direct link

Energy Properties

Formation Energy/atom
-0.70087
eV/atom
Energy/atom
-13.86491
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.8649
eV/atom
Volume/atom
25.17
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
1.044
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
27.869
GPa
GVRH
19.013
GPa
Young's Modulus E
46.471
GPa
Poisson Ratio ν
0.222
Pugh Ratio K/G
1.466
Vickers Hardness Est.
4.161
GPa
Ductility
Ductile
Anisotropy
0.938
Lame λ
15.194
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.9380
Homogeneous Poisson ν
0.2220
Debye Temperature
306.2
K
Sound Velocity
2,165.5
m/s
Homogeneity
0.2220

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1340
Reference Citation

The crystal structure and related material properties of Ga2Se3 were obtained from the Materials Project database (MP-ID: mp-1340, 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_Ga2Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.72479408
_cell_length_b   6.69101335
_cell_length_c   6.79535988
_cell_angle_alpha   80.88226342
_cell_angle_beta   60.34368505
_cell_angle_gamma   71.32026060
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2Se3
_chemical_formula_sum   'Ga4 Se6'
_cell_volume   251.71319841
_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
  Ga  Ga0  1  0.72062830  0.50424219  0.49702354  1.0
  Ga  Ga1  1  0.21765582  0.00424918  0.50298829  1.0
  Ga  Ga2  1  0.41457165  0.50132712  0.17106752  1.0
  Ga  Ga3  1  0.58565258  0.00133234  0.82894377  1.0
  Se  Se4  1  0.25958749  0.88678089  0.15656495  1.0
  Se  Se5  1  0.41616766  0.38677797  0.84341771  1.0
  Se  Se6  1  0.78156398  0.36395532  0.17005395  1.0
  Se  Se7  1  0.95162002  0.86400301  0.82992869  1.0
  Se  Se8  1  0.09843246  0.39127649  0.51528636  1.0
  Se  Se9  1  0.61372005  0.89125650  0.48472322  1.0
Get direct link