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Ac8HOs3Br4

Alexandria ALEX

Alex-ID: agm004714923 · Space group: R-3m (#166)

Basic Information

Formula
Ac8HOs3Br4
Alex-ID
agm004714923
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
527.46
ų
Cell a
8.5727
Å
Cell b
9.6544
Å
Cell c
8.5716
Å
α angle
116.36
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8HOs3Br4
Ac
8.00 · 50.0%
H
1.00 · 6.3%
Os
3.00 · 18.8%
Br
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0307
eV/atom
Formation energy
-0.7771
eV/atom
Corrected total energy
-88.9212
eV
Raw total energy
-88.9212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8041
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_64_spg12

Decomposition

Ac3OsBr3 Ac2Os2Br Ac4Os AcH2

Computed at

2023-02-04 00:55:49.094284

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: agm004714923).

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 agm004714923
data_agm004714923
_cell_length_a     8.57269
_cell_length_b     9.65439
_cell_length_c     8.57160
_cell_angle_alpha  116.35895
_cell_angle_beta   120.00420
_cell_angle_gamma  90.00000
_cell_volume       527.46089
_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
  Ac1 Ac 0.23374 0.69299 0.95931 1.00000
  Ac2 Ac 0.23397 0.69321 0.46794 1.00000
  Ac3 Ac 0.26697 0.30103 0.53394 1.00000
  Ac4 Ac 0.72557 0.69299 0.95931 1.00000
  Ac5 Ac 0.27443 0.30701 0.04069 1.00000
  Ac6 Ac 0.73303 0.69897 0.46606 1.00000
  Ac7 Ac 0.76603 0.30679 0.53206 1.00000
  Ac8 Ac 0.76626 0.30701 0.04069 1.00000
  H1 H 0.00000 0.50000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Os2 Os 0.50000 0.50000 0.50000 1.00000
  Os3 Os 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Br3 Br 0.00000 0.00000 0.00000 1.00000
  Br4 Br 0.00000 0.00000 0.50000 1.00000
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