Navigation

HEAS Data Platform · Materials Science Database

SrAl2H8Pt

Alexandria ALEX

Alex-ID: agm007296977 · Space group: C2/m (#12)

Basic Information

Formula
SrAl2H8Pt
Alex-ID
agm007296977
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
139.97
ų
Cell a
5.8659
Å
Cell b
5.8619
Å
Cell c
6.2850
Å
α angle
69.63
°
β angle
110.35
°
γ angle
135.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAl2H8Pt
Sr
1.00 · 8.3%
Al
2.00 · 16.7%
H
8.00 · 66.7%
Pt
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2085
eV/atom
Formation energy
-0.2265
eV/atom
Corrected total energy
-43.9046
eV
Raw total energy
-43.9046
eV

Electronic Structure

Indirect band gap
0.0138
eV
Direct band gap
0.0138
eV
DOS at Fermi level
1.7730
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_693_spg2

Decomposition

Al3Pt2 AlH9 SrH6Pt SrAlH5

Computed at

2024-02-08 02:32:20

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: agm007296977).

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 agm007296977
data_agm007296977
_cell_length_a     5.86588
_cell_length_b     5.86191
_cell_length_c     6.28504
_cell_angle_alpha  69.63052
_cell_angle_beta   110.34825
_cell_angle_gamma  135.66392
_cell_volume       139.97118
_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
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.61973 0.37984 0.18975 1.00000
  Al2 Al 0.38027 0.62016 0.81025 1.00000
  H1 H 0.85416 0.13996 0.77501 1.00000
  H2 H 0.22217 0.77625 0.75980 1.00000
  H3 H 0.56895 0.43512 0.88538 1.00000
  H4 H 0.14584 0.86004 0.22499 1.00000
  H5 H 0.77783 0.22375 0.24020 1.00000
  H6 H 0.43105 0.56488 0.11462 1.00000
  H7 H 0.61642 0.38368 0.45600 1.00000
  H8 H 0.38358 0.61632 0.54400 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
Get direct link