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BaAcBiI

Alexandria ALEX

Alex-ID: agm005201647 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
BaAcBiI
Alex-ID
agm005201647
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
375.17
ų
Cell a
5.5765
Å
Cell b
5.5765
Å
Cell c
14.2978
Å
α angle
78.75
°
β angle
78.75
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAcBiI
Ba
2.00 · 25.0%
Ac
2.00 · 25.0%
Bi
2.00 · 25.0%
I
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1717
eV/atom
Formation energy
-1.0545
eV/atom
Corrected total energy
-31.3609
eV
Raw total energy
-31.3609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.1398
Total magnetisation
1.6107
μB

Additional Information

Prototype ID

ABCD_1526_spg166

Decomposition

AcBi Ba3BiI3 Ac

Computed at

2022-08-07 13:42:21.084174

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: agm005201647).

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 agm005201647
data_agm005201647
_cell_length_a     5.57652
_cell_length_b     5.57652
_cell_length_c     14.29780
_cell_angle_alpha  78.75450
_cell_angle_beta   78.75450
_cell_angle_gamma  60.00000
_cell_volume       375.16889
_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
  Ba1 Ba 0.60412 0.60412 0.18764 1.00000
  Ba2 Ba 0.39588 0.39588 0.81236 1.00000
  Ac1 Ac 0.80377 0.80377 0.58869 1.00000
  Ac2 Ac 0.19623 0.19623 0.41131 1.00000
  Bi1 Bi 0.11047 0.11047 0.66858 1.00000
  Bi2 Bi 0.88953 0.88953 0.33142 1.00000
  I1 I 0.69751 0.69751 0.90746 1.00000
  I2 I 0.30249 0.30249 0.09254 1.00000
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