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Cd2Si2HPt4

Alexandria ALEX

Alex-ID: agm006476589 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Cd2Si2HPt4
Alex-ID
agm006476589
Elements
4
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
145.37
ų
Cell a
4.1175
Å
Cell b
5.3101
Å
Cell c
6.9629
Å
α angle
103.92
°
β angle
100.34
°
γ angle
87.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Si2HPt4
Cd
2.00 · 22.2%
Si
2.00 · 22.2%
H
1.00 · 11.1%
Pt
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1588
eV/atom
Formation energy
-0.3339
eV/atom
Corrected total energy
-43.2904
eV
Raw total energy
-43.2904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_127_spg2

Decomposition

Cd4Pt SiH20 SiPt SiPt2

Computed at

2024-03-02 10:32:12.203521

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: agm006476589).

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 agm006476589
data_agm006476589
_cell_length_a     4.11755
_cell_length_b     5.31008
_cell_length_c     6.96289
_cell_angle_alpha  103.92014
_cell_angle_beta   100.33771
_cell_angle_gamma  87.33570
_cell_volume       145.36976
_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
  Cd1 Cd 0.76145 0.23616 0.56283 1.00000
  Cd2 Cd 0.23855 0.76384 0.43717 1.00000
  Si1 Si 0.60777 0.40779 0.16006 1.00000
  Si2 Si 0.39223 0.59221 0.83994 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.13648 0.22576 0.24026 1.00000
  Pt2 Pt 0.35055 0.14917 0.83572 1.00000
  Pt3 Pt 0.86352 0.77424 0.75974 1.00000
  Pt4 Pt 0.64945 0.85083 0.16428 1.00000
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