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GaSe

Elasticity Data ELA

MP-ID: mp-11342 · Space group: R3m (#160)

Basic Information

Formula
GaSe
MP-ID
mp-11342
Elements
2
Sites
4
Density
4.5984
g/cm³
Volume
107.38
ų
Cell a
8.9733
Å
Cell b
8.9733
Å
Cell c
8.9733
Å
α Angle
24.28
°
β Angle
24.28
°
γ Angle
24.28
°
Space Group
R3m
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
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
10.16 8.7047 72.3 (1,1,1)
20.41 4.3524 100.0 (2,2,2)
27.50 3.2432 82.6 (1,0,0)
28.14 3.1707 46.3 (1,1,0)
30.59 2.9227 44.3 (2,1,1)
30.59 2.9227 22.1 (1,1,2)
30.82 2.9016 4.3 (3,3,3)
32.31 2.7707 24.7 (2,2,1)
32.31 2.7707 49.5 (2,1,2)
36.55 2.4584 11.5 (3,2,2)
36.55 2.4584 5.7 (2,2,3)
39.00 2.3097 14.9 (3,3,2)
44.40 2.0402 45.0 (4,3,3)
44.40 2.0402 22.5 (3,3,4)
47.33 1.9208 22.6 (4,4,3)
47.33 1.9208 45.1 (4,3,4)
48.22 1.8871 28.5 (1,-1,0)
48.22 1.8871 57.1 (1,0,-1)
49.42 1.8443 5.8 (2,1,0)
49.42 1.8443 2.9 (1,0,2)
52.57 1.7409 5.2 (5,5,5)
52.88 1.7314 29.9 (3,2,1)
52.88 1.7314 14.9 (2,1,3)
53.55 1.7114 11.3 (5,4,4)
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Energy Properties

Formation Energy/atom
-0.68857
eV/atom
Energy/atom
-13.56574
eV/atom
Energy above Hull
0.0015
eV/atom
Uncorrected Energy
-13.5657
eV/atom
Volume/atom
26.85
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
1.229
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
14.697
GPa
GVRH
10.320
GPa
Young's Modulus E
25.088
GPa
Poisson Ratio ν
0.216
Pugh Ratio K/G
1.424
Vickers Hardness Est.
2.181
GPa
Ductility
Ductile
Anisotropy
19.223
Lame λ
7.817
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ga · 0.500
Element Family
PostTransition-Noble
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
19.2230
Homogeneous Poisson ν
0.2160
Debye Temperature
212.0
K
Sound Velocity
1,656.6
m/s
Homogeneity
0.2160

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-11342
Reference Citation

The crystal structure and related material properties of GaSe were obtained from the Materials Project database (MP-ID: mp-11342, 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_GaSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.97328981
_cell_length_b   8.97328981
_cell_length_c   8.97328886
_cell_angle_alpha   24.27996427
_cell_angle_beta   24.27996427
_cell_angle_gamma   24.27996519
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaSe
_chemical_formula_sum   'Ga2 Se2'
_cell_volume   107.38155737
_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  0.95318656  0.95318656  0.95318656  1.0
  Ga  Ga1  1  0.04646048  0.04646048  0.04646048  1.0
  Se  Se2  1  0.24232763  0.24232763  0.24232763  1.0
  Se  Se3  1  0.42402533  0.42402533  0.42402533  1.0
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