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BaCa3Cd2(WO6)2

Alexandria ALEX

Alex-ID: agm010722010 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
BaCa3Cd2(WO6)2
Alex-ID
agm010722010
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
279.47
ų
Cell a
5.8465
Å
Cell b
5.8673
Å
Cell c
9.8798
Å
α angle
73.67
°
β angle
74.37
°
γ angle
60.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCa3Cd2(WO6)2
Ba
1.00 · 5.0%
Ca
3.00 · 15.0%
Cd
2.00 · 10.0%
W
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0555
eV/atom
Formation energy
-2.5771
eV/atom
Corrected total energy
-146.7222
eV
Raw total energy
-129.5927
eV

Electronic Structure

Indirect band gap
3.0895
eV
Direct band gap
3.0950
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_4_spg160

Decomposition

Ca3WO6 BaWO4 CdO

Computed at

2024-04-22 21:35:26.674042

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: agm010722010).

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 agm010722010
data_agm010722010
_cell_length_a     5.84651
_cell_length_b     5.86730
_cell_length_c     9.87982
_cell_angle_alpha  73.67209
_cell_angle_beta   74.36577
_cell_angle_gamma  60.46210
_cell_volume       279.47023
_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 0.64054 0.62694 0.12014 1.00000
  Ca1 Ca 0.06079 0.15240 0.64501 1.00000
  Ca2 Ca 0.92813 0.86337 0.35731 1.00000
  Ca3 Ca 0.35089 0.35076 0.86444 1.00000
  Cd1 Cd 0.25785 0.24272 0.26215 1.00000
  Cd2 Cd 0.74401 0.75768 0.73300 1.00000
  W1 W 0.00597 0.99899 0.99540 1.00000
  W2 W 0.49481 0.50166 0.50524 1.00000
  O1 O 0.16865 0.61180 0.05367 1.00000
  O2 O 0.69722 0.10935 0.54271 1.00000
  O3 O 0.15396 0.04048 0.14146 1.00000
  O4 O 0.61375 0.50500 0.66971 1.00000
  O5 O 0.81315 0.51246 0.37906 1.00000
  O6 O 0.32519 0.95593 0.85218 1.00000
  O7 O 0.35304 0.48555 0.35340 1.00000
  O8 O 0.82312 0.98174 0.86271 1.00000
  O9 O 0.69776 0.05295 0.14647 1.00000
  O10 O 0.18115 0.48684 0.64010 1.00000
  O11 O 0.29704 0.89085 0.46106 1.00000
  O12 O 0.89296 0.37252 0.91479 1.00000
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