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Ba2CeBi2

Alexandria ALEX

Alex-ID: agm005963373 · Space group: Ibam (#72)

Basic Information

Formula
Ba2CeBi2
Alex-ID
agm005963373
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
450.18
ų
Cell a
7.0178
Å
Cell b
9.1109
Å
Cell c
9.0906
Å
α angle
120.07
°
β angle
112.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CeBi2
Ba
4.00 · 40.0%
Ce
2.00 · 20.0%
Bi
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1039
eV/atom
Formation energy
-0.7305
eV/atom
Corrected total energy
-42.3874
eV
Raw total energy
-42.3874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
13.9363
Total magnetisation
4.0207
μB

Additional Information

Prototype ID

AB2C2_1135_spg72

Decomposition

Ce2Bi Ce4Bi3 Ba3Bi2

Computed at

2023-08-03 10:26:02.087900

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: agm005963373).

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 agm005963373
data_agm005963373
_cell_length_a     7.01783
_cell_length_b     9.11093
_cell_length_c     9.09057
_cell_angle_alpha  120.07413
_cell_angle_beta   112.70560
_cell_angle_gamma  90.00000
_cell_volume       450.18473
_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 0.85491 0.70915 0.70982 1.00000
  Ba2 Ba 0.14509 0.29085 0.29018 1.00000
  Ba3 Ba 0.64509 0.99933 0.29018 1.00000
  Ba4 Ba 0.35491 0.00067 0.70982 1.00000
  Ce1 Ce 0.75000 0.50000 0.00000 1.00000
  Ce2 Ce 0.25000 0.50000 0.00000 1.00000
  Bi1 Bi 0.38824 0.63856 0.77648 1.00000
  Bi2 Bi 0.61176 0.36144 0.22352 1.00000
  Bi3 Bi 0.11176 0.86208 0.22352 1.00000
  Bi4 Bi 0.88824 0.13792 0.77648 1.00000
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