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LiCd2Ga2Pt5

Alexandria ALEX

Alex-ID: agm005131463 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
LiCd2Ga2Pt5
Alex-ID
agm005131463
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
332.26
ų
Cell a
3.7563
Å
Cell b
9.4049
Å
Cell c
9.4049
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCd2Ga2Pt5
Li
2.00 · 10.0%
Cd
4.00 · 20.0%
Ga
4.00 · 20.0%
Pt
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1611
eV/atom
Formation energy
-0.3993
eV/atom
Corrected total energy
-88.5054
eV
Raw total energy
-88.5054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0517
eV
DOS at Fermi level
5.5399
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Cd2GaPt3 LiGaPt2

Computed at

2022-07-14 22:07:19.160230

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: agm005131463).

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 agm005131463
data_agm005131463
_cell_length_a     3.75631
_cell_length_b     9.40494
_cell_length_c     9.40494
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       332.25668
_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 0.50000 0.50000 1.00000
  Cd1 Cd 0.00000 0.67148 0.17148 1.00000
  Cd2 Cd 0.00000 0.32852 0.82852 1.00000
  Cd3 Cd 0.00000 0.17148 0.32852 1.00000
  Cd4 Cd 0.00000 0.82852 0.67148 1.00000
  Ga1 Ga 0.00000 0.12987 0.62987 1.00000
  Ga2 Ga 0.00000 0.87013 0.37013 1.00000
  Ga3 Ga 0.00000 0.62987 0.87013 1.00000
  Ga4 Ga 0.00000 0.37013 0.12987 1.00000
  Pt1 Pt 0.50000 0.19491 0.07296 1.00000
  Pt2 Pt 0.50000 0.80509 0.92704 1.00000
  Pt3 Pt 0.50000 0.07296 0.80509 1.00000
  Pt4 Pt 0.50000 0.69491 0.42704 1.00000
  Pt5 Pt 0.50000 0.92704 0.19491 1.00000
  Pt6 Pt 0.50000 0.30509 0.57296 1.00000
  Pt7 Pt 0.50000 0.57296 0.69491 1.00000
  Pt8 Pt 0.50000 0.42704 0.30509 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000
  Pt10 Pt 0.50000 0.00000 0.50000 1.00000
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