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Cd2H8PtSe

Alexandria ALEX

Alex-ID: agm007262263 · Space group: P-1 (#2)

Basic Information

Formula
Cd2H8PtSe
Alex-ID
agm007262263
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
203.76
ų
Cell a
3.8929
Å
Cell b
6.2820
Å
Cell c
8.9030
Å
α angle
104.47
°
β angle
88.81
°
γ angle
104.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2H8PtSe
Cd
2.00 · 16.7%
H
8.00 · 66.7%
Pt
1.00 · 8.3%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0789
eV/atom
Formation energy
-0.0994
eV/atom
Corrected total energy
-38.5364
eV
Raw total energy
-38.5363
eV

Electronic Structure

Indirect band gap
1.3937
eV
Direct band gap
1.7392
eV
DOS at Fermi level
-0.0008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_2007_spg2

Decomposition

CdH6Pt CdH4 Cd(H4Se)2 CdSe

Computed at

2024-02-09 00:41:15

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: agm007262263).

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 agm007262263
data_agm007262263
_cell_length_a     3.89294
_cell_length_b     6.28200
_cell_length_c     8.90298
_cell_angle_alpha  104.47038
_cell_angle_beta   88.80906
_cell_angle_gamma  104.64527
_cell_volume       203.76044
_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 0.99260 0.01198 0.70656 1.00000
  Cd2 Cd 0.00740 0.98802 0.29344 1.00000
  H1 H 0.26948 0.54472 0.72734 1.00000
  H2 H 0.91426 0.76810 0.06679 1.00000
  H3 H 0.90065 0.77637 0.84794 1.00000
  H4 H 0.73052 0.45528 0.27266 1.00000
  H5 H 0.08574 0.23190 0.93321 1.00000
  H6 H 0.09935 0.22363 0.15206 1.00000
  H7 H 0.32077 0.47287 0.65342 1.00000
  H8 H 0.67923 0.52713 0.34658 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.00000 0.50000 1.00000
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