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Ba2Ac(CdBi2)2

Alexandria ALEX

Alex-ID: agm025202879 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Ac(CdBi2)2
Alex-ID
agm025202879
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
333.53
ų
Cell a
9.2397
Å
Cell b
9.2397
Å
Cell c
8.0091
Å
α angle
70.19
°
β angle
109.81
°
γ angle
148.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ac(CdBi2)2
Ba
2.00 · 22.2%
Ac
1.00 · 11.1%
Cd
2.00 · 22.2%
Bi
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-0.6701
eV/atom
Corrected total energy
-31.3554
eV
Raw total energy
-31.3554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4169
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_490_spg2

Decomposition

BaCd11 Ba3(CdBi2)2 Ba2Cd3Bi4 AcBi

Computed at

2025-02-24 00:25:59

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: agm025202879).

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 agm025202879
data_agm025202879
_cell_length_a     9.23971
_cell_length_b     9.23971
_cell_length_c     8.00908
_cell_angle_alpha  70.19234
_cell_angle_beta   109.80766
_cell_angle_gamma  148.59104
_cell_volume       333.52723
_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 0.13825 0.86175 0.10119 1.00000
  Ba2 Ba 0.86175 0.13825 0.89881 1.00000
  Ac1 Ac 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.66421 0.33579 0.48176 1.00000
  Cd2 Cd 0.33579 0.66421 0.51824 1.00000
  Bi1 Bi 0.20680 0.79320 0.70780 1.00000
  Bi2 Bi 0.79320 0.20680 0.29220 1.00000
  Bi3 Bi 0.49678 0.50322 0.20450 1.00000
  Bi4 Bi 0.50322 0.49678 0.79550 1.00000
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