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CaBi3PbWClO8

Alexandria ALEX

Alex-ID: agm005236242 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
CaBi3PbWClO8
Alex-ID
agm005236242
Elements
6
Sites
15
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
285.22
ų
Cell a
3.9567
Å
Cell b
4.1030
Å
Cell c
17.5686
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaBi3PbWClO8
Ca
1.00 · 6.7%
Bi
3.00 · 20.0%
Pb
1.00 · 6.7%
W
1.00 · 6.7%
Cl
1.00 · 6.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.3300
eV/atom
Formation energy
-1.6963
eV/atom
Corrected total energy
-96.6703
eV
Raw total energy
-86.7009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.2071
Total magnetisation
1.0278
μB

Additional Information

Prototype ID

ABCDE3F8_6_spg25

Decomposition

Ca3WO6 Bi6WO12 BiPbClO2 CaWO4 Bi

Computed at

2023-05-07 00:26:54.115671

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: agm005236242).

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 agm005236242
data_agm005236242
_cell_length_a     3.95670
_cell_length_b     4.10303
_cell_length_c     17.56864
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       285.21769
_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 0.45121 1.00000
  Bi1 Bi 0.50000 0.50000 0.11101 1.00000
  Bi2 Bi 0.00000 0.00000 0.26611 1.00000
  Bi3 Bi 0.00000 0.00000 0.68906 1.00000
  Pb1 Pb 0.50000 0.50000 0.82801 1.00000
  W1 W 0.00000 0.00000 0.99572 1.00000
  Cl1 Cl 0.50000 0.50000 0.55181 1.00000
  O1 O 0.00000 0.00000 0.11305 1.00000
  O2 O 0.50000 0.00000 0.01474 1.00000
  O3 O 0.00000 0.50000 0.01354 1.00000
  O4 O 0.00000 0.00000 0.89129 1.00000
  O5 O 0.50000 0.00000 0.74780 1.00000
  O6 O 0.00000 0.50000 0.74367 1.00000
  O7 O 0.50000 0.00000 0.33208 1.00000
  O8 O 0.00000 0.50000 0.20986 1.00000
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