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GaSe

Elasticity Data ELA

MP-ID: mp-1943 · Space group: P6_3/mmc (#194)

Basic Information

Formula
GaSe
MP-ID
mp-1943
Elements
2
Sites
8
Density
4.8485
g/cm³
Volume
203.69
ų
Cell a
3.7726
Å
Cell b
3.7726
Å
Cell c
16.5256
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
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
10.71 8.2628 24.2 (0,0,0,2)
21.51 4.1314 68.0 (0,0,0,4)
27.30 3.2672 52.3 (1,0,-1,0)
27.30 3.2671 26.1 (0,1,-1,0)
27.84 3.2051 3.4 (1,0,-1,1)
27.84 3.2051 1.7 (0,1,-1,1)
29.40 3.0383 2.3 (1,0,-1,2)
29.40 3.0383 1.2 (0,1,-1,2)
31.85 2.8101 65.2 (1,0,-1,3)
31.85 2.8101 32.6 (0,1,-1,3)
35.01 2.5627 19.2 (1,0,-1,4)
35.01 2.5627 9.6 (0,1,-1,4)
38.75 2.3235 3.2 (1,-1,0,5)
38.75 2.3235 6.3 (1,0,-1,5)
47.52 1.9135 100.0 (1,0,-1,7)
48.25 1.8863 21.4 (2,-1,-1,0)
48.25 1.8863 21.4 (1,-2,1,0)
48.25 1.8863 21.4 (1,1,-2,0)
49.57 1.8390 1.1 (2,-1,-1,2)
49.57 1.8390 2.2 (1,1,-2,2)
53.40 1.7159 11.2 (2,-1,-1,4)
53.40 1.7159 22.4 (1,1,-2,4)
55.61 1.6526 3.7 (0,0,0,10)
56.32 1.6336 3.3 (2,-2,0,0)
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Energy Properties

Formation Energy/atom
-0.69001
eV/atom
Energy/atom
-13.56718
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.5672
eV/atom
Volume/atom
25.46
ų
c/a Ratio
4.3805

Electronic Properties

Metallic
Non-metal
Band Gap
1.239
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
15.789
GPa
GVRH
8.947
GPa
Young's Modulus E
22.577
GPa
Poisson Ratio ν
0.262
Pugh Ratio K/G
1.765
Vickers Hardness Est.
0.708
GPa
Ductility
Brittle
Anisotropy
35.899
Lame λ
9.824
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
35.8990
Homogeneous Poisson ν
0.2620
Debye Temperature
196.7
K
Sound Velocity
1,510.2
m/s
Homogeneity
0.2620

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1943
Reference Citation

The crystal structure and related material properties of GaSe were obtained from the Materials Project database (MP-ID: mp-1943, 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   3.77257507
_cell_length_b   3.77257435
_cell_length_c   16.52560958
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001513
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaSe
_chemical_formula_sum   'Ga4 Se4'
_cell_volume   203.68720664
_cell_formula_units_Z   4
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  0.33333300  0.66666700  0.17614177  1.0
  Ga  Ga1  1  0.66666700  0.33333300  0.67614177  1.0
  Ga  Ga2  1  0.66666700  0.33333300  0.82385823  1.0
  Ga  Ga3  1  0.33333300  0.66666700  0.32385823  1.0
  Se  Se4  1  0.33333300  0.66666700  0.60612954  1.0
  Se  Se5  1  0.66666700  0.33333300  0.10612954  1.0
  Se  Se6  1  0.66666700  0.33333300  0.39387046  1.0
  Se  Se7  1  0.33333300  0.66666700  0.89387046  1.0
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