Cs(BaBi)4

Alexandria ALEX

Alex-ID: agm003594856 · Space group: P4_2/n (#86)

Alexandria Database API

Basic Information

Formula

Cs(BaBi)4

Alex-ID

agm003594856

Elements

Sites

Space group

P4_2/n (#86)

Crystal system

tetragonal

Volume

975.13

Å³

Cell a

7.0615

Cell b

11.7513

Cell c

11.7513

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs(BaBi)4

2.00 · 11.1%

8.00 · 44.4%

Energy & Stability

Energy above hull

0.1563

eV/atom

Formation energy

-0.6656

eV/atom

Corrected total energy

-60.1236

Raw total energy

-60.1236

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0337

DOS at Fermi level

8.6768

Total magnetisation

1.7546

μB

Additional Information

Prototype ID

AB4C4_58_spg86

Decomposition

CsBaBi Ba5Bi4 CsBi

Computed at

2022-04-04 17:10:32.021044

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: agm003594856).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003594856
data_agm003594856
_cell_length_a     7.06145
_cell_length_b     11.75127
_cell_length_c     11.75127
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       975.13336
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.50000 0.50000 0.50000 1.00000
  Ba1 Ba 0.39088 0.35357 0.87672 1.00000
  Ba2 Ba 0.89088 0.62328 0.85357 1.00000
  Ba3 Ba 0.39088 0.64643 0.12328 1.00000
  Ba4 Ba 0.10912 0.14643 0.62328 1.00000
  Ba5 Ba 0.60912 0.87672 0.64643 1.00000
  Ba6 Ba 0.10912 0.85357 0.37672 1.00000
  Ba7 Ba 0.89088 0.37672 0.14643 1.00000
  Ba8 Ba 0.60912 0.12328 0.35357 1.00000
  Bi1 Bi 0.60674 0.81502 0.33801 1.00000
  Bi2 Bi 0.60674 0.18498 0.66199 1.00000
  Bi3 Bi 0.10674 0.83801 0.68498 1.00000
  Bi4 Bi 0.89326 0.31502 0.83801 1.00000
  Bi5 Bi 0.89326 0.68498 0.16199 1.00000
  Bi6 Bi 0.39326 0.33801 0.18498 1.00000
  Bi7 Bi 0.39326 0.66199 0.81502 1.00000
  Bi8 Bi 0.10674 0.16199 0.31502 1.00000

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