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CdHPt2

Alexandria ALEX

Alex-ID: agm005686435 · Space group: Imma (#74)

Basic Information

Formula
CdHPt2
Alex-ID
agm005686435
Elements
3
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
250.03
ų
Cell a
7.0405
Å
Cell b
5.5532
Å
Cell c
6.3950
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdHPt2
Cd
4.00 · 25.0%
H
4.00 · 25.0%
Pt
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1810
eV/atom
Formation energy
0.0005
eV/atom
Corrected total energy
-65.3497
eV
Raw total energy
-65.3497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0577
eV
DOS at Fermi level
5.6510
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_4155_spg46

Decomposition

Cd3Pt5 H3Pt

Computed at

2023-07-10 02:04:17.260376

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: agm005686435).

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 agm005686435
data_agm005686435
_cell_length_a     7.04050
_cell_length_b     5.55323
_cell_length_c     6.39499
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       250.02815
_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 0.00000 0.25000 0.61695 1.00000
  Cd2 Cd 0.50000 0.75000 0.11692 1.00000
  Cd3 Cd 0.00000 0.75000 0.38305 1.00000
  Cd4 Cd 0.50000 0.25000 0.88308 1.00000
  H1 H 0.50000 0.75000 0.69494 1.00000
  H2 H 0.50000 0.25000 0.30506 1.00000
  H3 H 0.00000 0.25000 0.19487 1.00000
  H4 H 0.00000 0.75000 0.80513 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.50000 1.00000
  Pt3 Pt 0.24996 0.75000 0.74999 1.00000
  Pt4 Pt 0.75004 0.25000 0.25001 1.00000
  Pt5 Pt 0.75004 0.75000 0.74999 1.00000
  Pt6 Pt 0.24996 0.25000 0.25001 1.00000
  Pt7 Pt 0.00000 0.50000 0.00000 1.00000
  Pt8 Pt 0.50000 0.00000 0.50000 1.00000
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