Navigation

HEAS Data Platform · Materials Science Database

LiThGa2Pt5

Alexandria ALEX

Alex-ID: agm005169334 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LiThGa2Pt5
Alex-ID
agm005169334
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
166.97
ų
Cell a
4.1578
Å
Cell b
4.1578
Å
Cell c
9.6582
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiThGa2Pt5
Li
1.00 · 11.1%
Th
1.00 · 11.1%
Ga
2.00 · 22.2%
Pt
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0978
eV/atom
Formation energy
-0.7813
eV/atom
Corrected total energy
-52.8667
eV
Raw total energy
-52.8667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7174
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_234_spg123

Decomposition

Th3Ga3Pt8 ThPt3 LiGaPt2 GaPt

Computed at

2023-01-09 11:57:27.229112

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: agm005169334).

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 agm005169334
data_agm005169334
_cell_length_a     4.15784
_cell_length_b     4.15784
_cell_length_c     9.65824
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.96775
_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
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.50000 0.50000 0.12694 1.00000
  Ga2 Ga 0.50000 0.50000 0.87306 1.00000
  Pt1 Pt 0.00000 0.50000 0.27456 1.00000
  Pt2 Pt 0.50000 0.00000 0.27456 1.00000
  Pt3 Pt 0.00000 0.50000 0.72544 1.00000
  Pt4 Pt 0.50000 0.00000 0.72544 1.00000
  Pt5 Pt 0.50000 0.50000 0.50000 1.00000
Get direct link