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SrAl2SbH8

Alexandria ALEX

Alex-ID: agm007610872 · Space group: P-1 (#2)

Basic Information

Formula
SrAl2SbH8
Alex-ID
agm007610872
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
142.21
ų
Cell a
6.9943
Å
Cell b
4.2979
Å
Cell c
5.4240
Å
α angle
88.96
°
β angle
118.24
°
γ angle
97.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAl2SbH8
Sr
1.00 · 8.3%
Al
2.00 · 16.7%
Sb
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1779
eV/atom
Formation energy
-0.1121
eV/atom
Corrected total energy
-40.5661
eV
Raw total energy
-40.5661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8677
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_328_spg12

Decomposition

SrAlH5 AlH3 AlSb SbH3

Computed at

2024-02-08 01:50:02

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: agm007610872).

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 agm007610872
data_agm007610872
_cell_length_a     6.99433
_cell_length_b     4.29785
_cell_length_c     5.42400
_cell_angle_alpha  88.96227
_cell_angle_beta   118.24043
_cell_angle_gamma  97.56804
_cell_volume       142.20694
_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 0.50000 0.50000 1.00000
  Al1 Al 0.50678 0.25376 0.84335 1.00000
  Al2 Al 0.49322 0.74624 0.15665 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  H1 H 0.34069 0.38200 0.53905 1.00000
  H2 H 0.35603 0.87910 0.79826 1.00000
  H3 H 0.65931 0.61800 0.46095 1.00000
  H4 H 0.32835 0.38849 0.97891 1.00000
  H5 H 0.67165 0.61151 0.02109 1.00000
  H6 H 0.69295 0.12661 0.76541 1.00000
  H7 H 0.30705 0.87339 0.23459 1.00000
  H8 H 0.64397 0.12090 0.20174 1.00000
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