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Li2Ga3Pt

Alexandria ALEX

Alex-ID: agm005706971 · Space group: Cmmm (#65)

Basic Information

Formula
Li2Ga3Pt
Alex-ID
agm005706971
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
183.11
ų
Cell a
4.5538
Å
Cell b
7.3699
Å
Cell c
5.7369
Å
α angle
90.00
°
β angle
90.00
°
γ angle
72.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ga3Pt
Li
4.00 · 33.3%
Ga
6.00 · 50.0%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0927
eV/atom
Formation energy
-0.4369
eV/atom
Corrected total energy
-43.2504
eV
Raw total energy
-43.2504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0821
eV
DOS at Fermi level
3.8456
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2157_spg65

Decomposition

Li2Ga7 Li(Ga2Pt)2 Li2Ga2Pt

Computed at

2023-08-22 07:16:28.050540

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005706971).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005706971
data_agm005706971
_cell_length_a     4.55380
_cell_length_b     7.36986
_cell_length_c     5.73686
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  72.00382
_cell_volume       183.11466
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Li3 Li 0.33813 0.32375 0.50000 1.00000
  Li4 Li 0.66187 0.67625 0.50000 1.00000
  Ga1 Ga 0.82466 0.35067 0.75556 1.00000
  Ga2 Ga 0.50000 0.00000 0.26452 1.00000
  Ga3 Ga 0.17534 0.64933 0.24444 1.00000
  Ga4 Ga 0.82466 0.35067 0.24444 1.00000
  Ga5 Ga 0.17534 0.64933 0.75556 1.00000
  Ga6 Ga 0.50000 1.00000 0.73548 1.00000
  Pt1 Pt 0.35209 0.29583 0.00000 1.00000
  Pt2 Pt 0.64791 0.70417 1.00000 1.00000
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