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AlIn(H4Pt)2

Alexandria ALEX

Alex-ID: agm007472773 · Space group: P1 (#1)

Basic Information

Formula
AlIn(H4Pt)2
Alex-ID
agm007472773
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
129.02
ų
Cell a
4.5937
Å
Cell b
4.5502
Å
Cell c
7.1440
Å
α angle
75.31
°
β angle
104.89
°
γ angle
114.97
°

Composition

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

Energy & Stability

Energy above hull
0.1096
eV/atom
Formation energy
-0.1422
eV/atom
Corrected total energy
-46.3161
eV
Raw total energy
-46.3161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.7731
eV
DOS at Fermi level
0.4180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1298_spg12

Decomposition

AlPt H2 InPt

Computed at

2025-04-28 18:27:02

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: agm007472773).

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 agm007472773
data_agm007472773
_cell_length_a     4.59372
_cell_length_b     4.55019
_cell_length_c     7.14397
_cell_angle_alpha  75.31062
_cell_angle_beta   104.89381
_cell_angle_gamma  114.96521
_cell_volume       129.01839
_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
  Al1 Al 0.84432 0.68016 0.03446 1.00000
  In1 In 0.53902 0.56096 0.48088 1.00000
  H1 H 0.06350 0.90184 0.25361 1.00000
  H2 H 0.50407 0.58806 0.81618 1.00000
  H3 H 0.16030 0.05138 0.88263 1.00000
  H4 H 0.11317 0.46035 0.01906 1.00000
  H5 H 0.04928 0.68534 0.68054 1.00000
  H6 H 0.01023 0.27442 0.38819 1.00000
  H7 H 0.54022 0.12788 0.71338 1.00000
  H8 H 0.54103 0.26531 0.16728 1.00000
  Pt1 Pt 0.33337 0.81125 0.86832 1.00000
  Pt2 Pt 0.80150 0.09304 0.19548 1.00000
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