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Ac4Bi3O2

Alexandria ALEX

Alex-ID: agm005643553 · Space group: C2/m (#12)

Basic Information

Formula
Ac4Bi3O2
Alex-ID
agm005643553
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.80
ų
Cell a
4.5383
Å
Cell b
7.8542
Å
Cell c
9.0177
Å
α angle
73.37
°
β angle
75.43
°
γ angle
73.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Bi3O2
Ac
4.00 · 44.4%
Bi
3.00 · 33.3%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1019
eV/atom
Formation energy
-1.9588
eV/atom
Corrected total energy
-55.6221
eV
Raw total energy
-54.2176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4561
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_33_spg2

Decomposition

Ac2BiO2 AcBi

Computed at

2023-06-27 19:44:53.214068

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: agm005643553).

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 agm005643553
data_agm005643553
_cell_length_a     4.53826
_cell_length_b     7.85418
_cell_length_c     9.01774
_cell_angle_alpha  73.36629
_cell_angle_beta   75.42606
_cell_angle_gamma  73.20745
_cell_volume       289.80419
_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 0.30930 0.25195 0.12945 1.00000
  Ac2 Ac 0.69070 0.74805 0.87055 1.00000
  Ac3 Ac 0.11967 0.16603 0.59463 1.00000
  Ac4 Ac 0.88033 0.83397 0.40537 1.00000
  Bi1 Bi 0.39563 0.51786 0.69088 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
  Bi3 Bi 0.60437 0.48214 0.30912 1.00000
  O1 O 0.30554 0.01802 0.37090 1.00000
  O2 O 0.69446 0.98198 0.62910 1.00000
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