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Cd2PHPt6

Alexandria ALEX

Alex-ID: agm008224809 · Space group: P1 (#1)

Basic Information

Formula
Cd2PHPt6
Alex-ID
agm008224809
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
157.89
ų
Cell a
6.3217
Å
Cell b
5.6474
Å
Cell c
5.6579
Å
α angle
60.08
°
β angle
77.99
°
γ angle
64.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2PHPt6
Cd
2.00 · 20.0%
P
1.00 · 10.0%
H
1.00 · 10.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0484
eV/atom
Formation energy
-0.2417
eV/atom
Corrected total energy
-49.4422
eV
Raw total energy
-49.4422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1157
eV
DOS at Fermi level
3.2802
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_438_spg1

Decomposition

CdHPt CdPPt5

Computed at

2024-03-06 04:16:26.672888

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: agm008224809).

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 agm008224809
data_agm008224809
_cell_length_a     6.32172
_cell_length_b     5.64739
_cell_length_c     5.65793
_cell_angle_alpha  60.07650
_cell_angle_beta   77.98711
_cell_angle_gamma  64.41509
_cell_volume       157.89464
_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 0.66022 0.06226 0.67197 1.00000
  Cd2 Cd 0.34476 0.88341 0.33688 1.00000
  P1 P 0.49092 0.46424 0.02544 1.00000
  H1 H 0.06398 0.20177 0.96258 1.00000
  Pt1 Pt 0.20414 0.45946 0.82435 1.00000
  Pt2 Pt 0.20385 0.95163 0.82322 1.00000
  Pt3 Pt 0.77794 0.50895 0.17677 1.00000
  Pt4 Pt 0.77154 0.51192 0.66717 1.00000
  Pt5 Pt 0.78697 0.99457 0.17717 1.00000
  Pt6 Pt 0.19174 0.45580 0.33945 1.00000
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