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CaBi2MoO6

Alexandria ALEX

Alex-ID: agm004968852 · Space group: P2_1/c (#14)

Basic Information

Formula
CaBi2MoO6
Alex-ID
agm004968852
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
293.39
ų
Cell a
5.7205
Å
Cell b
6.2105
Å
Cell c
8.2583
Å
α angle
90.00
°
β angle
90.33
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaBi2MoO6
Ca
2.00 · 10.0%
Bi
4.00 · 20.0%
Mo
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
-2.1516
eV/atom
Corrected total energy
-143.7208
eV
Raw total energy
-128.2313
eV

Electronic Structure

Indirect band gap
1.4803
eV
Direct band gap
1.4803
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D6_315_spg14

Decomposition

CaMoO4 Bi2O3 Bi

Computed at

2022-07-29 10:31:20.209762

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: agm004968852).

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 agm004968852
data_agm004968852
_cell_length_a     5.72050
_cell_length_b     6.21047
_cell_length_c     8.25832
_cell_angle_alpha  90.00000
_cell_angle_beta   90.33264
_cell_angle_gamma  90.00000
_cell_volume       293.38855
_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 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.00794 0.93997 0.28228 1.00000
  Bi2 Bi 0.50794 0.56003 0.78228 1.00000
  Bi3 Bi 0.99206 0.06003 0.71772 1.00000
  Bi4 Bi 0.49206 0.43997 0.21772 1.00000
  Mo1 Mo 0.50000 0.00000 0.50000 1.00000
  Mo2 Mo 0.00000 0.50000 0.00000 1.00000
  O1 O 0.32794 0.66373 0.02447 1.00000
  O2 O 0.82794 0.83627 0.52447 1.00000
  O3 O 0.67206 0.33627 0.97553 1.00000
  O4 O 0.17206 0.16373 0.47553 1.00000
  O5 O 0.31059 0.74083 0.41244 1.00000
  O6 O 0.81059 0.75917 0.91244 1.00000
  O7 O 0.68941 0.25917 0.58756 1.00000
  O8 O 0.18941 0.24083 0.08756 1.00000
  O9 O 0.88210 0.56959 0.22952 1.00000
  O10 O 0.38210 0.93041 0.72952 1.00000
  O11 O 0.11790 0.43041 0.77048 1.00000
  O12 O 0.61790 0.06959 0.27048 1.00000
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