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Li(CdPt)3

Alexandria ALEX

Alex-ID: agm005990048 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Li(CdPt)3
Alex-ID
agm005990048
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
257.56
ų
Cell a
6.5420
Å
Cell b
6.5420
Å
Cell c
6.0193
Å
α angle
90.00
°
β angle
90.00
°
γ angle
88.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(CdPt)3
Li
2.00 · 14.3%
Cd
6.00 · 42.9%
Pt
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0871
eV/atom
Formation energy
-0.3028
eV/atom
Corrected total energy
-50.1368
eV
Raw total energy
-50.1368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0547
eV
DOS at Fermi level
4.1573
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Cd2Pt CdPt LiPt

Computed at

2023-08-06 05:09:25.433179

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: agm005990048).

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 agm005990048
data_agm005990048
_cell_length_a     6.54205
_cell_length_b     6.54201
_cell_length_c     6.01926
_cell_angle_alpha  89.99761
_cell_angle_beta   89.99761
_cell_angle_gamma  88.85600
_cell_volume       257.56184
_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 0.24291 0.24291 0.99999 1.00000
  Li2 Li 0.75709 0.75709 0.00001 1.00000
  Cd1 Cd 0.25836 0.25836 0.49995 1.00000
  Cd2 Cd 0.26332 0.73668 0.50000 1.00000
  Cd3 Cd 0.73668 0.26332 0.50000 1.00000
  Cd4 Cd 0.27222 0.72778 1.00000 1.00000
  Cd5 Cd 0.72778 0.27222 0.00000 1.00000
  Cd6 Cd 0.74164 0.74164 0.50005 1.00000
  Pt1 Pt 0.00001 0.00001 0.75862 1.00000
  Pt2 Pt 0.50002 0.00003 0.23870 1.00000
  Pt3 Pt 0.00003 0.50002 0.23870 1.00000
  Pt4 Pt 0.49998 0.99997 0.76130 1.00000
  Pt5 Pt 0.99997 0.49998 0.76130 1.00000
  Pt6 Pt 0.99999 0.99999 0.24138 1.00000
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