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BaAcBiCl

Alexandria ALEX

Alex-ID: agm005204366 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
BaAcBiCl
Alex-ID
agm005204366
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
318.57
ų
Cell a
5.3138
Å
Cell b
5.3138
Å
Cell c
11.2821
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAcBiCl
Ba
2.00 · 25.0%
Ac
2.00 · 25.0%
Bi
2.00 · 25.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1694
eV/atom
Formation energy
-1.4718
eV/atom
Corrected total energy
-34.1066
eV
Raw total energy
-34.1066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0794
eV
DOS at Fermi level
3.3095
Total magnetisation
1.5514
μB

Additional Information

Prototype ID

ABCD_0_spg129

Decomposition

Ba3AcBi3 AcBi BaCl2 Ac

Computed at

2022-07-10 10:39:27.717933

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: agm005204366).

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 agm005204366
data_agm005204366
_cell_length_a     5.31380
_cell_length_b     5.31380
_cell_length_c     11.28212
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       318.56796
_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 0.00000 0.50000 0.84591 1.00000
  Ba2 Ba 0.50000 0.00000 0.15409 1.00000
  Ac1 Ac 0.00000 0.00000 0.50000 1.00000
  Ac2 Ac 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.50000 0.00000 0.69643 1.00000
  Bi2 Bi 0.00000 0.50000 0.30357 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.00000 0.00000 0.00000 1.00000
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