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Li4Cd4Pt3

Alexandria ALEX

Alex-ID: agm003380342 · Space group: C2/m (#12)

Basic Information

Formula
Li4Cd4Pt3
Alex-ID
agm003380342
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.29
ų
Cell a
2.9004
Å
Cell b
4.4718
Å
Cell c
14.2986
Å
α angle
81.19
°
β angle
84.09
°
γ angle
89.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Cd4Pt3
Li
4.00 · 36.4%
Cd
4.00 · 36.4%
Pt
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0657
eV/atom
Formation energy
-0.3889
eV/atom
Corrected total energy
-33.8918
eV
Raw total energy
-33.8918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0177
eV
DOS at Fermi level
4.1140
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_75_spg12

Decomposition

Li2Pt LiCd2Pt

Computed at

2022-02-09 04:17:46.986026

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: agm003380342).

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 agm003380342
data_agm003380342
_cell_length_a     2.90042
_cell_length_b     4.47182
_cell_length_c     14.29856
_cell_angle_alpha  81.18539
_cell_angle_beta   84.09110
_cell_angle_gamma  89.28101
_cell_volume       182.28949
_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 0.72305 0.54414 0.91731 1.00000
  Li2 Li 0.27197 0.45578 0.08280 1.00000
  Li3 Li 0.88065 0.82257 0.35388 1.00000
  Li4 Li 0.12145 0.17751 0.64609 1.00000
  Cd1 Cd 0.55391 0.09114 0.82233 1.00000
  Cd2 Cd 0.29919 0.28064 0.43915 1.00000
  Cd3 Cd 0.70180 0.71939 0.56097 1.00000
  Cd4 Cd 0.44748 0.90898 0.17747 1.00000
  Pt1 Pt 0.12748 0.63191 0.73918 1.00000
  Pt2 Pt 0.87279 0.36806 0.26096 1.00000
  Pt3 Pt 0.00038 0.00004 0.99986 1.00000
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