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CdSn(H4Pt)2

Alexandria ALEX

Alex-ID: agm007477777 · Space group: P-1 (#2)

Basic Information

Formula
CdSn(H4Pt)2
Alex-ID
agm007477777
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
128.15
ų
Cell a
4.9588
Å
Cell b
4.6542
Å
Cell c
6.3999
Å
α angle
69.56
°
β angle
69.64
°
γ angle
74.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdSn(H4Pt)2
Cd
1.00 · 8.3%
Sn
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2047
eV/atom
Formation energy
0.0381
eV/atom
Corrected total energy
-42.5632
eV
Raw total energy
-42.5632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3170
eV
DOS at Fermi level
1.1577
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

CdH6Pt H2 SnPt

Computed at

2024-02-07 15:58:37

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: agm007477777).

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 agm007477777
data_agm007477777
_cell_length_a     4.95885
_cell_length_b     4.65418
_cell_length_c     6.39994
_cell_angle_alpha  69.56359
_cell_angle_beta   69.63626
_cell_angle_gamma  74.95346
_cell_volume       128.14631
_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 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.30429 0.10485 0.54479 1.00000
  H2 H 0.87709 0.41785 0.19834 1.00000
  H3 H 0.69571 0.89515 0.45521 1.00000
  H4 H 0.12291 0.58215 0.80166 1.00000
  H5 H 0.65469 0.92999 0.80498 1.00000
  H6 H 0.34531 0.07001 0.19502 1.00000
  H7 H 0.69372 0.44841 0.82550 1.00000
  H8 H 0.30628 0.55159 0.17450 1.00000
  Pt1 Pt 0.88436 0.71984 0.64113 1.00000
  Pt2 Pt 0.11564 0.28016 0.35887 1.00000
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