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Li2Cd2HPt4

Alexandria ALEX

Alex-ID: agm006547780 · Space group: I4/mmm (#139)

Basic Information

Formula
Li2Cd2HPt4
Alex-ID
agm006547780
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
128.76
ų
Cell a
5.6611
Å
Cell b
5.6611
Å
Cell c
5.6611
Å
α angle
119.75
°
β angle
119.75
°
γ angle
90.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Cd2HPt4
Li
2.00 · 22.2%
Cd
2.00 · 22.2%
H
1.00 · 11.1%
Pt
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-0.4382
eV/atom
Corrected total energy
-37.2104
eV
Raw total energy
-37.2104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2080
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_3_spg139

Decomposition

LiCdHPt2 LiPt CdPt

Computed at

2024-05-14 01:46:41.643953

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: agm006547780).

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 agm006547780
data_agm006547780
_cell_length_a     5.66107
_cell_length_b     5.66107
_cell_length_c     5.66107
_cell_angle_alpha  119.75362
_cell_angle_beta   119.75362
_cell_angle_gamma  90.42727
_cell_volume       128.76013
_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 0.73797 0.73797 0.00000 1.00000
  Li2 Li 0.26203 0.26203 0.00000 1.00000
  Cd1 Cd 0.25000 0.75000 0.50000 1.00000
  Cd2 Cd 0.75000 0.25000 0.50000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.74898 0.74898 0.49797 1.00000
  Pt2 Pt 0.25102 0.74898 0.00000 1.00000
  Pt3 Pt 0.25102 0.25102 0.50203 1.00000
  Pt4 Pt 0.74898 0.25102 0.00000 1.00000
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