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Li2Cd4Pt3

Alexandria ALEX

Alex-ID: agm005666864 · Space group: C2/m (#12)

Basic Information

Formula
Li2Cd4Pt3
Alex-ID
agm005666864
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
155.39
ų
Cell a
4.4286
Å
Cell b
4.7385
Å
Cell c
8.4313
Å
α angle
84.27
°
β angle
90.02
°
γ angle
62.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Cd4Pt3
Li
2.00 · 22.2%
Cd
4.00 · 44.4%
Pt
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-0.3881
eV/atom
Corrected total energy
-29.2789
eV
Raw total energy
-29.2789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0821
eV
DOS at Fermi level
2.1063
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_773_spg12

Decomposition

Cd2Pt LiCd2Pt LiPt

Computed at

2023-06-27 08:29:02.791061

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: agm005666864).

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 agm005666864
data_agm005666864
_cell_length_a     4.42863
_cell_length_b     4.73846
_cell_length_c     8.43129
_cell_angle_alpha  84.26543
_cell_angle_beta   90.02434
_cell_angle_gamma  62.11914
_cell_volume       155.38564
_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 0.32431 0.35151 0.76089 1.00000
  Li2 Li 0.67569 0.64849 0.23911 1.00000
  Cd1 Cd 0.66403 0.67181 0.89109 1.00000
  Cd2 Cd 0.00869 0.98259 0.33309 1.00000
  Cd3 Cd 0.99131 0.01741 0.66691 1.00000
  Cd4 Cd 0.33597 0.32819 0.10891 1.00000
  Pt1 Pt 0.33535 0.32928 0.44425 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Pt3 Pt 0.66465 0.67072 0.55575 1.00000
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