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CaBi2(CO4)2

Alexandria ALEX

Alex-ID: agm005240769 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
CaBi2(CO4)2
Alex-ID
agm005240769
Elements
4
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
172.45
ų
Cell a
11.4604
Å
Cell b
11.4604
Å
Cell c
11.4604
Å
α angle
163.04
°
β angle
156.87
°
γ angle
28.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaBi2(CO4)2
Ca
1.00 · 7.7%
Bi
2.00 · 15.4%
C
2.00 · 15.4%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1859
eV/atom
Formation energy
-1.9511
eV/atom
Corrected total energy
-93.2421
eV
Raw total energy
-87.6238
eV

Electronic Structure

Indirect band gap
1.0729
eV
Direct band gap
1.1340
eV
DOS at Fermi level
-0.0067
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D8_134_spg71

Decomposition

Bi2CO5 CaCO3

Computed at

2023-05-06 13:11:05.490430

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: agm005240769).

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 agm005240769
data_agm005240769
_cell_length_a     11.46042
_cell_length_b     11.46042
_cell_length_c     11.46042
_cell_angle_alpha  163.03677
_cell_angle_beta   156.86656
_cell_angle_gamma  28.82641
_cell_volume       172.45492
_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
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.69081 0.69081 0.00000 1.00000
  Bi2 Bi 0.30919 0.30919 0.00000 1.00000
  C1 C 0.09174 0.09174 0.00000 1.00000
  C2 C 0.90826 0.90826 0.00000 1.00000
  O1 O 0.24617 0.74617 0.50000 1.00000
  O2 O 0.30787 0.06406 0.24382 1.00000
  O3 O 0.84862 0.84862 0.00000 1.00000
  O4 O 0.17976 0.93594 0.24382 1.00000
  O5 O 0.82024 0.06406 0.75618 1.00000
  O6 O 0.69213 0.93594 0.75618 1.00000
  O7 O 0.75383 0.25383 0.50000 1.00000
  O8 O 0.15138 0.15138 0.00000 1.00000
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