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Ac2Co3B12Os

Alexandria ALEX

Alex-ID: agm004499643 · Space group: R-3m (#166)

Basic Information

Formula
Ac2Co3B12Os
Alex-ID
agm004499643
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
220.96
ų
Cell a
7.8137
Å
Cell b
7.8137
Å
Cell c
7.8137
Å
α angle
45.48
°
β angle
45.48
°
γ angle
45.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Co3B12Os
Ac
2.00 · 11.1%
Co
3.00 · 16.7%
B
12.00 · 66.7%
Os
1.00 · 5.6%

Energy & Stability

Energy above hull
0.5815
eV/atom
Formation energy
0.1182
eV/atom
Corrected total energy
-118.8194
eV
Raw total energy
-118.8194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2581
Total magnetisation
2.3215
μB

Additional Information

Prototype ID

AB2C3D12_111_spg166

Decomposition

CoB Ac(BOs)2 Ac(CoB)2 AcB6

Computed at

2022-06-18 20:30:55.080361

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: agm004499643).

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 agm004499643
data_agm004499643
_cell_length_a     7.81366
_cell_length_b     7.81366
_cell_length_c     7.81366
_cell_angle_alpha  45.47952
_cell_angle_beta   45.47952
_cell_angle_gamma  45.47952
_cell_volume       220.95935
_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 0.62327 0.62327 0.62327 1.00000
  Ac2 Ac 0.37673 0.37673 0.37673 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.50000 0.00000 1.00000
  Co3 Co 0.00000 0.00000 0.50000 1.00000
  B1 B 0.33077 0.33077 0.04212 1.00000
  B2 B 0.91367 0.91367 0.37627 1.00000
  B3 B 0.37627 0.91367 0.91367 1.00000
  B4 B 0.04212 0.33077 0.33077 1.00000
  B5 B 0.91367 0.37627 0.91367 1.00000
  B6 B 0.33077 0.04212 0.33077 1.00000
  B7 B 0.66923 0.66923 0.95788 1.00000
  B8 B 0.08633 0.08633 0.62373 1.00000
  B9 B 0.62373 0.08633 0.08633 1.00000
  B10 B 0.95788 0.66923 0.66923 1.00000
  B11 B 0.08633 0.62373 0.08633 1.00000
  B12 B 0.66923 0.95788 0.66923 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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