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Ac2Th(B4Os)3

Alexandria ALEX

Alex-ID: agm004499666 · Space group: R-3m (#166)

Basic Information

Formula
Ac2Th(B4Os)3
Alex-ID
agm004499666
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
268.10
ų
Cell a
7.9407
Å
Cell b
7.9407
Å
Cell c
7.9407
Å
α angle
49.73
°
β angle
49.73
°
γ angle
49.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Th(B4Os)3
Ac
2.00 · 11.1%
Th
1.00 · 5.6%
B
12.00 · 66.7%
Os
3.00 · 16.7%

Energy & Stability

Energy above hull
0.9113
eV/atom
Formation energy
0.4052
eV/atom
Corrected total energy
-122.1645
eV
Raw total energy
-122.1645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0534
eV
DOS at Fermi level
3.9379
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_105_spg166

Decomposition

Ac(BOs)2 Th(BOs)2 AcB6

Computed at

2022-06-18 21:43:09.576264

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: agm004499666).

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 agm004499666
data_agm004499666
_cell_length_a     7.94070
_cell_length_b     7.94070
_cell_length_c     7.94070
_cell_angle_alpha  49.73095
_cell_angle_beta   49.73095
_cell_angle_gamma  49.73095
_cell_volume       268.09862
_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 0.60258 0.60258 0.60258 1.00000
  Ac2 Ac 0.39742 0.39742 0.39742 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  B1 B 0.33862 0.33862 0.98527 1.00000
  B2 B 0.82965 0.82965 0.51718 1.00000
  B3 B 0.51718 0.82965 0.82965 1.00000
  B4 B 0.98527 0.33862 0.33862 1.00000
  B5 B 0.82965 0.51718 0.82965 1.00000
  B6 B 0.33862 0.98527 0.33862 1.00000
  B7 B 0.66138 0.66138 0.01473 1.00000
  B8 B 0.17035 0.17035 0.48282 1.00000
  B9 B 0.48282 0.17035 0.17035 1.00000
  B10 B 0.01473 0.66138 0.66138 1.00000
  B11 B 0.17035 0.48282 0.17035 1.00000
  B12 B 0.66138 0.01473 0.66138 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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