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Li2Cd3Pt4

Alexandria ALEX

Alex-ID: agm005653567 · Space group: C2/m (#12)

Basic Information

Formula
Li2Cd3Pt4
Alex-ID
agm005653567
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
148.24
ų
Cell a
4.1472
Å
Cell b
5.0029
Å
Cell c
8.2402
Å
α angle
74.98
°
β angle
75.43
°
γ angle
65.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Cd3Pt4
Li
2.00 · 22.2%
Cd
3.00 · 33.3%
Pt
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0548
eV/atom
Formation energy
-0.3878
eV/atom
Corrected total energy
-34.4402
eV
Raw total energy
-34.4402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0422
eV
DOS at Fermi level
3.4718
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1067_spg12

Decomposition

Cd2Pt CdPt LiPt

Computed at

2023-06-27 08:18:06.474066

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: agm005653567).

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 agm005653567
data_agm005653567
_cell_length_a     4.14723
_cell_length_b     5.00291
_cell_length_c     8.24019
_cell_angle_alpha  74.98300
_cell_angle_beta   75.42504
_cell_angle_gamma  65.51334
_cell_volume       148.24089
_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 0.33615 0.11756 0.21015 1.00000
  Li2 Li 0.66385 0.88244 0.78985 1.00000
  Cd1 Cd 0.32895 0.77674 0.56535 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Cd3 Cd 0.67105 0.22326 0.43465 1.00000
  Pt1 Pt 0.66496 0.56563 0.10444 1.00000
  Pt2 Pt 0.99640 0.34009 0.66712 1.00000
  Pt3 Pt 0.00360 0.65991 0.33288 1.00000
  Pt4 Pt 0.33504 0.43437 0.89556 1.00000
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