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ZrCd2BiO6

Alexandria ALEX

Alex-ID: agm004948840 · Space group: R3 (#146)

Basic Information

Formula
ZrCd2BiO6
Alex-ID
agm004948840
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
143.36
ų
Cell a
5.7452
Å
Cell b
5.7451
Å
Cell c
6.0130
Å
α angle
61.46
°
β angle
61.46
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCd2BiO6
Zr
1.00 · 10.0%
Cd
2.00 · 20.0%
Bi
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0605
eV/atom
Formation energy
-2.0916
eV/atom
Corrected total energy
-64.9413
eV
Raw total energy
-60.7275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.4570
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Cd7(BiO6)2 CdO Bi2O3 ZrO2

Computed at

2022-08-01 07:15:28.059761

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: agm004948840).

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 agm004948840
data_agm004948840
_cell_length_a     5.74525
_cell_length_b     5.74509
_cell_length_c     6.01303
_cell_angle_alpha  61.45756
_cell_angle_beta   61.46047
_cell_angle_gamma  59.99985
_cell_volume       143.35631
_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
  Zr1 Zr 0.81348 0.81353 0.55937 1.00000
  Cd1 Cd 0.53573 0.53564 0.39277 1.00000
  Cd2 Cd 0.03356 0.03371 0.89899 1.00000
  Bi1 Bi 0.31367 0.31370 0.05885 1.00000
  O1 O 0.60887 0.18361 0.27287 1.00000
  O2 O 0.18360 0.93461 0.27331 1.00000
  O3 O 0.93450 0.60880 0.27299 1.00000
  O4 O 0.45368 0.69921 0.76238 1.00000
  O5 O 0.69925 0.08524 0.76185 1.00000
  O6 O 0.08525 0.45355 0.76182 1.00000
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