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SrAl4H8Pt

Alexandria ALEX

Alex-ID: agm007014869 · Space group: P1 (#1)

Basic Information

Formula
SrAl4H8Pt
Alex-ID
agm007014869
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
179.51
ų
Cell a
4.6662
Å
Cell b
6.3428
Å
Cell c
6.4661
Å
α angle
97.96
°
β angle
98.73
°
γ angle
105.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAl4H8Pt
Sr
1.00 · 7.1%
Al
4.00 · 28.6%
H
8.00 · 57.1%
Pt
1.00 · 7.1%

Energy & Stability

Energy above hull
0.2507
eV/atom
Formation energy
-0.1810
eV/atom
Corrected total energy
-51.2121
eV
Raw total energy
-51.2121
eV

Electronic Structure

Indirect band gap
0.3957
eV
Direct band gap
1.1095
eV
DOS at Fermi level
0.0011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_605_spg1

Decomposition

Al2Pt AlH3 SrAlH5

Computed at

2024-08-07 23:38:33.665197

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: agm007014869).

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 agm007014869
data_agm007014869
_cell_length_a     4.66618
_cell_length_b     6.34280
_cell_length_c     6.46609
_cell_angle_alpha  97.96003
_cell_angle_beta   98.72600
_cell_angle_gamma  105.01056
_cell_volume       179.50933
_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 0.91031 0.91819 0.96425 1.00000
  Al1 Al 0.32727 0.56462 0.20298 1.00000
  Al2 Al 0.12313 0.53763 0.57846 1.00000
  Al3 Al 0.54121 0.34619 0.58051 1.00000
  Al4 Al 0.39045 0.93037 0.47987 1.00000
  H1 H 0.10919 0.98831 0.32913 1.00000
  H2 H 0.70684 0.12379 0.26004 1.00000
  H3 H 0.78472 0.65120 0.23329 1.00000
  H4 H 0.87166 0.49970 0.75684 1.00000
  H5 H 0.96707 0.35343 0.03654 1.00000
  H6 H 0.43759 0.29163 0.01738 1.00000
  H7 H 0.33173 0.71499 0.99833 1.00000
  H8 H 0.12037 0.81527 0.64119 1.00000
  Pt1 Pt 0.74317 0.38095 0.22122 1.00000
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