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LiGaSe2

Elasticity Data ELA

MP-ID: mp-11582 · Space group: Pna2_1 (#33)

Basic Information

Formula
LiGaSe2
MP-ID
mp-11582
Elements
3
Sites
16
Density
4.1650
g/cm³
Volume
374.10
ų
Cell a
6.5896
Å
Cell b
6.8695
Å
Cell c
8.2643
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pna2_1
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
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
16.78 5.2828 47.7 (0,1,1)
17.21 5.1522 52.3 (1,0,1)
21.56 4.1218 14.0 (1,1,1)
25.15 3.5409 83.7 (0,1,2)
25.94 3.4348 53.3 (0,2,0)
27.06 3.2948 87.8 (2,0,0)
28.13 3.1717 2.8 (0,2,1)
28.62 3.1191 100.0 (1,1,2)
29.32 3.0458 43.8 (1,2,0)
31.30 2.8579 4.9 (1,2,1)
32.01 2.7956 8.6 (2,1,1)
35.10 2.5568 3.4 (0,1,3)
35.31 2.5416 4.9 (1,0,3)
37.28 2.4121 33.5 (2,1,2)
37.74 2.3837 6.0 (1,1,3)
37.84 2.3777 20.4 (2,2,0)
39.43 2.2850 4.3 (2,2,1)
40.90 2.2067 2.6 (0,3,1)
42.05 2.1490 3.0 (0,2,3)
42.59 2.1228 5.7 (3,0,1)
43.24 2.0925 7.4 (1,3,1)
43.82 2.0661 40.9 (0,0,4)
44.34 2.0431 1.6 (1,2,3)
44.68 2.0282 1.7 (3,1,1)
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Energy Properties

Formation Energy/atom
-1.06357
eV/atom
Energy/atom
-11.67672
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.6767
eV/atom
Volume/atom
23.38
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
2.066
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
34.670
GPa
GVRH
17.624
GPa
Young's Modulus E
45.211
GPa
Poisson Ratio ν
0.283
Pugh Ratio K/G
1.967
Vickers Hardness Est.
1.855
GPa
Ductility
Brittle
Anisotropy
0.193
Lame λ
22.921
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
0.1930
Homogeneous Poisson ν
0.2830
Debye Temperature
346.5
K
Sound Velocity
2,292.7
m/s
Homogeneity
0.2830

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-11582
Reference Citation

The crystal structure and related material properties of LiGaSe2 were obtained from the Materials Project database (MP-ID: mp-11582, 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_LiGaSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.58957376
_cell_length_b   6.86953237
_cell_length_c   8.26428029
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiGaSe2
_chemical_formula_sum   'Li4 Ga4 Se8'
_cell_volume   374.10157459
_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
  Li  Li0  1  0.11960890  0.91360938  0.62158584  1.0
  Li  Li1  1  0.61960890  0.08639062  0.37841416  1.0
  Li  Li2  1  0.61960890  0.58639062  0.12158584  1.0
  Li  Li3  1  0.11960890  0.41360938  0.87841416  1.0
  Ga  Ga4  1  0.62273089  0.57334526  0.62580377  1.0
  Ga  Ga5  1  0.12273089  0.42665474  0.37419623  1.0
  Ga  Ga6  1  0.12273089  0.92665474  0.12580377  1.0
  Ga  Ga7  1  0.62273089  0.07334526  0.87419623  1.0
  Se  Se8  1  0.50583385  0.90660799  0.63443971  1.0
  Se  Se9  1  0.00583385  0.09339201  0.36556029  1.0
  Se  Se10  1  0.00583385  0.59339201  0.13443971  1.0
  Se  Se11  1  0.50583385  0.40660799  0.86556029  1.0
  Se  Se12  1  0.98982535  0.06671919  0.88119243  1.0
  Se  Se13  1  0.48982635  0.93328081  0.11880757  1.0
  Se  Se14  1  0.48982635  0.43328081  0.38119243  1.0
  Se  Se15  1  0.98982535  0.56671919  0.61880757  1.0
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