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Sr6AlH12

Alexandria ALEX

Alex-ID: agm006567775 · Space group: R-3 (#148)

Basic Information

Formula
Sr6AlH12
Alex-ID
agm006567775
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
305.91
ų
Cell a
6.8171
Å
Cell b
6.8171
Å
Cell c
6.8171
Å
α angle
98.25
°
β angle
98.25
°
γ angle
98.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6AlH12
Sr
6.00 · 31.6%
Al
1.00 · 5.3%
H
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1843
eV/atom
Formation energy
-0.4169
eV/atom
Corrected total energy
-60.6804
eV
Raw total energy
-60.6804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1990
Total magnetisation
0.9062
μB

Additional Information

Prototype ID

AB6C12_477_spg1

Decomposition

SrAl4 Sr2AlH7 SrH2

Computed at

2024-02-26 10:34:39

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: agm006567775).

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 agm006567775
data_agm006567775
_cell_length_a     6.81706
_cell_length_b     6.81706
_cell_length_c     6.81706
_cell_angle_alpha  98.24637
_cell_angle_beta   98.24637
_cell_angle_gamma  98.24637
_cell_volume       305.90613
_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 0.71342 0.85554 0.40054 1.00000
  Sr2 Sr 0.59946 0.28658 0.14446 1.00000
  Sr3 Sr 0.14446 0.59946 0.28658 1.00000
  Sr4 Sr 0.28658 0.14446 0.59946 1.00000
  Sr5 Sr 0.40054 0.71342 0.85554 1.00000
  Sr6 Sr 0.85554 0.40054 0.71342 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  H1 H 0.82551 0.53941 0.40033 1.00000
  H2 H 0.40033 0.82551 0.53941 1.00000
  H3 H 0.53941 0.40033 0.82551 1.00000
  H4 H 0.17449 0.46059 0.59967 1.00000
  H5 H 0.59967 0.17449 0.46059 1.00000
  H6 H 0.46059 0.59967 0.17449 1.00000
  H7 H 0.06251 0.96300 0.26239 1.00000
  H8 H 0.03700 0.73761 0.93749 1.00000
  H9 H 0.73761 0.93749 0.03700 1.00000
  H10 H 0.93749 0.03700 0.73761 1.00000
  H11 H 0.96300 0.26239 0.06251 1.00000
  H12 H 0.26239 0.06251 0.96300 1.00000
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