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AlH7Os2

Alexandria ALEX

Alex-ID: agm006206993 · Space group: R-3m (#166)

Basic Information

Formula
AlH7Os2
Alex-ID
agm006206993
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
75.06
ų
Cell a
3.5908
Å
Cell b
3.5905
Å
Cell c
7.0366
Å
α angle
104.78
°
β angle
75.22
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlH7Os2
H
7.00 · 70.0%
Os
2.00 · 20.0%
Al
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3735
eV/atom
Formation energy
0.2746
eV/atom
Corrected total energy
-46.1377
eV
Raw total energy
-46.1377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
1.5966
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

AlH5Os Os H2

Computed at

2023-12-15 15:52:36

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: agm006206993).

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 agm006206993
data_agm006206993
_cell_length_a     3.59085
_cell_length_b     3.59055
_cell_length_c     7.03661
_cell_angle_alpha  104.78435
_cell_angle_beta   75.21595
_cell_angle_gamma  120.02582
_cell_volume       75.06236
_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
  H1 H 0.04177 0.78662 0.29035 1.00000
  H2 H 0.90473 0.92485 0.70328 1.00000
  H3 H 0.40440 0.42449 0.70324 1.00000
  H4 H 0.04168 0.28704 0.29072 1.00000
  H5 H 0.47322 0.85568 0.49683 1.00000
  H6 H 0.54208 0.28696 0.29037 1.00000
  H7 H 0.90479 0.42440 0.70288 1.00000
  Os1 Os 0.38705 0.94231 0.75503 1.00000
  Os2 Os 0.55943 0.76925 0.23864 1.00000
  Al1 Al 0.97324 0.35578 0.99683 1.00000
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