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CdIn(H4Pt)2

Alexandria ALEX

Alex-ID: agm007604180 · Space group: P1 (#1)

Basic Information

Formula
CdIn(H4Pt)2
Alex-ID
agm007604180
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
138.39
ų
Cell a
4.8480
Å
Cell b
4.6239
Å
Cell c
7.1407
Å
α angle
105.67
°
β angle
96.16
°
γ angle
112.46
°

Composition

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

Energy & Stability

Energy above hull
0.1539
eV/atom
Formation energy
0.0010
eV/atom
Corrected total energy
-41.7748
eV
Raw total energy
-41.7748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_2029_spg1

Decomposition

CdH6Pt H2 InPt

Computed at

2024-02-09 07:46:07

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: agm007604180).

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 agm007604180
data_agm007604180
_cell_length_a     4.84797
_cell_length_b     4.62393
_cell_length_c     7.14074
_cell_angle_alpha  105.67404
_cell_angle_beta   96.16174
_cell_angle_gamma  112.45831
_cell_volume       138.38565
_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 0.24234 0.57753 0.38576 1.00000
  In1 In 0.70181 0.39265 0.51648 1.00000
  H1 H 0.69284 0.04219 0.68943 1.00000
  H2 H 0.40303 0.44935 0.80498 1.00000
  H3 H 0.31633 0.95997 0.23320 1.00000
  H4 H 0.97263 0.66906 0.90789 1.00000
  H5 H 0.04249 0.33860 0.00980 1.00000
  H6 H 0.31681 0.96883 0.86921 1.00000
  H7 H 0.69481 0.03687 0.05125 1.00000
  H8 H 0.60513 0.55782 0.11449 1.00000
  Pt1 Pt 0.66506 0.29668 0.89610 1.00000
  Pt2 Pt 0.34672 0.71045 0.02140 1.00000
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