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CsAlH6Pt

Alexandria ALEX

Alex-ID: agm007661497 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CsAlH6Pt
Alex-ID
agm007661497
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
120.78
ų
Cell a
4.4187
Å
Cell b
5.0328
Å
Cell c
6.4181
Å
α angle
90.33
°
β angle
96.52
°
γ angle
121.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAlH6Pt
Cs
1.00 · 11.1%
Al
1.00 · 11.1%
H
6.00 · 66.7%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0830
eV/atom
Formation energy
-0.3277
eV/atom
Corrected total energy
-33.0776
eV
Raw total energy
-33.0776
eV

Electronic Structure

Indirect band gap
1.2750
eV
Direct band gap
1.6299
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_648_spg1

Decomposition

CsAlH12 Cs2H6Pt AlPt

Computed at

2024-02-08 08:13:06

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: agm007661497).

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 agm007661497
data_agm007661497
_cell_length_a     4.41866
_cell_length_b     5.03281
_cell_length_c     6.41809
_cell_angle_alpha  90.32590
_cell_angle_beta   96.52158
_cell_angle_gamma  121.32230
_cell_volume       120.78391
_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
  Cs1 Cs 0.89205 0.98132 0.01253 1.00000
  Al1 Al 0.29971 0.63579 0.45882 1.00000
  H1 H 0.24696 0.66516 0.20664 1.00000
  H2 H 0.01441 0.58475 0.65707 1.00000
  H3 H 0.16411 0.12538 0.46994 1.00000
  H4 H 0.65693 0.35519 0.29263 1.00000
  H5 H 0.49794 0.32116 0.78403 1.00000
  H6 H 0.63839 0.00047 0.57742 1.00000
  Pt1 Pt 0.58974 0.33082 0.54101 1.00000
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