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Cd2P3H2Pt5

Alexandria ALEX

Alex-ID: agm006409381 · Space group: P1 (#1)

Basic Information

Formula
Cd2P3H2Pt5
Alex-ID
agm006409381
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
200.29
ų
Cell a
3.3275
Å
Cell b
5.9389
Å
Cell c
10.3501
Å
α angle
97.21
°
β angle
98.87
°
γ angle
91.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2P3H2Pt5
Cd
2.00 · 16.7%
P
3.00 · 25.0%
H
2.00 · 16.7%
Pt
5.00 · 41.7%

Energy & Stability

Energy above hull
0.2142
eV/atom
Formation energy
-0.1743
eV/atom
Corrected total energy
-57.0881
eV
Raw total energy
-57.0881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1034
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D5_47_spg1

Decomposition

CdHPt CdPPt5 P2Pt H3Pt

Computed at

2024-02-27 02:43:42

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: agm006409381).

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 agm006409381
data_agm006409381
_cell_length_a     3.32752
_cell_length_b     5.93890
_cell_length_c     10.35009
_cell_angle_alpha  97.20903
_cell_angle_beta   98.87484
_cell_angle_gamma  91.42977
_cell_volume       200.28511
_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 0.75559 0.17793 0.54041 1.00000
  Cd2 Cd 0.24423 0.57687 0.44686 1.00000
  P1 P 0.41727 0.85968 0.76685 1.00000
  P2 P 0.62627 0.00134 0.30003 1.00000
  P3 P 0.00846 0.96959 0.01549 1.00000
  H1 H 0.64668 0.36335 0.13477 1.00000
  H2 H 0.30236 0.40556 0.87035 1.00000
  Pt1 Pt 0.34499 0.47962 0.70277 1.00000
  Pt2 Pt 0.63724 0.62149 0.22943 1.00000
  Pt3 Pt 0.94971 0.12922 0.80887 1.00000
  Pt4 Pt 0.09391 0.21601 0.21485 1.00000
  Pt5 Pt 0.47329 0.69934 0.96931 1.00000
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