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Ac2Al(B4Os)3

Alexandria ALEX

Alex-ID: agm004499656 · Space group: R-3m (#166)

Basic Information

Formula
Ac2Al(B4Os)3
Alex-ID
agm004499656
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
295.79
ų
Cell a
6.9257
Å
Cell b
6.9257
Å
Cell c
6.9257
Å
α angle
72.97
°
β angle
72.97
°
γ angle
72.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Al(B4Os)3
Ac
2.00 · 11.1%
Al
1.00 · 5.6%
B
12.00 · 66.7%
Os
3.00 · 16.7%

Energy & Stability

Energy above hull
1.2316
eV/atom
Formation energy
0.7653
eV/atom
Corrected total energy
-112.0055
eV
Raw total energy
-112.0055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9114
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3D12_108_spg166

Decomposition

AlBOs2 Ac(BOs)4 Al2Os AcB6

Computed at

2022-06-18 20:12:15.835463

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: agm004499656).

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 agm004499656
data_agm004499656
_cell_length_a     6.92571
_cell_length_b     6.92571
_cell_length_c     6.92571
_cell_angle_alpha  72.96582
_cell_angle_beta   72.96582
_cell_angle_gamma  72.96582
_cell_volume       295.78970
_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 0.65566 0.65566 0.65566 1.00000
  Ac2 Ac 0.34434 0.34434 0.34434 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  B1 B 0.23704 0.23704 0.01375 1.00000
  B2 B 0.88713 0.88713 0.30164 1.00000
  B3 B 0.30164 0.88713 0.88713 1.00000
  B4 B 0.01375 0.23704 0.23704 1.00000
  B5 B 0.88713 0.30164 0.88713 1.00000
  B6 B 0.23704 0.01375 0.23704 1.00000
  B7 B 0.76296 0.76296 0.98625 1.00000
  B8 B 0.11287 0.11287 0.69836 1.00000
  B9 B 0.69836 0.11287 0.11287 1.00000
  B10 B 0.98625 0.76296 0.76296 1.00000
  B11 B 0.11287 0.69836 0.11287 1.00000
  B12 B 0.76296 0.98625 0.76296 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
  Os2 Os 0.00000 0.50000 0.00000 1.00000
  Os3 Os 0.00000 0.00000 0.50000 1.00000
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