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AcB2OsO8

Alexandria ALEX

Alex-ID: agm004884580 · Space group: C2/m (#12)

Basic Information

Formula
AcB2OsO8
Alex-ID
agm004884580
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
143.73
ų
Cell a
4.6321
Å
Cell b
4.6321
Å
Cell c
7.4041
Å
α angle
85.94
°
β angle
85.94
°
γ angle
65.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcB2OsO8
Ac
1.00 · 8.3%
B
2.00 · 16.7%
Os
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1240
eV/atom
Formation energy
-2.5074
eV/atom
Corrected total energy
-98.4473
eV
Raw total energy
-92.8290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0604
eV
DOS at Fermi level
2.9264
Total magnetisation
0.4155
μB

Additional Information

Prototype ID

ABC2D8_326_spg12

Decomposition

OsO3 AcBO3 Ac(BO2)3 OsO4

Computed at

2022-08-10 07:04:33.751567

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: agm004884580).

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 agm004884580
data_agm004884580
_cell_length_a     4.63214
_cell_length_b     4.63214
_cell_length_c     7.40412
_cell_angle_alpha  85.94428
_cell_angle_beta   85.94428
_cell_angle_gamma  65.21832
_cell_volume       143.72895
_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 0.00000 0.00000 0.50000 1.00000
  B1 B 0.63018 0.63018 0.21730 1.00000
  B2 B 0.36982 0.36982 0.78270 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  O1 O 0.71783 0.23654 0.80969 1.00000
  O2 O 0.76872 0.76872 0.06119 1.00000
  O3 O 0.69159 0.69159 0.39011 1.00000
  O4 O 0.30841 0.30841 0.60989 1.00000
  O5 O 0.23128 0.23128 0.93881 1.00000
  O6 O 0.23654 0.71783 0.80969 1.00000
  O7 O 0.76346 0.28217 0.19031 1.00000
  O8 O 0.28217 0.76346 0.19031 1.00000
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