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ZrCd(BiO3)2

Alexandria ALEX

Alex-ID: agm004948841 · Space group: R3 (#146)

Basic Information

Formula
ZrCd(BiO3)2
Alex-ID
agm004948841
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
153.25
ų
Cell a
5.9296
Å
Cell b
5.9283
Å
Cell c
6.0877
Å
α angle
89.99
°
β angle
119.15
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCd(BiO3)2
Zr
1.00 · 10.0%
Cd
1.00 · 10.0%
Bi
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
-2.2191
eV/atom
Corrected total energy
-69.1734
eV
Raw total energy
-64.9596
eV

Electronic Structure

Indirect band gap
2.9289
eV
Direct band gap
3.1227
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

CdO Bi2O3 ZrO2

Computed at

2022-08-01 07:16:43.858178

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: agm004948841).

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 agm004948841
data_agm004948841
_cell_length_a     5.92961
_cell_length_b     5.92832
_cell_length_c     6.08769
_cell_angle_alpha  89.99160
_cell_angle_beta   119.14914
_cell_angle_gamma  120.00004
_cell_volume       153.24712
_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 0.00753 0.00327 0.99667 1.00000
  Cd1 Cd 0.02369 0.51140 0.52090 1.00000
  Bi1 Bi 0.58251 0.79082 0.35923 1.00000
  Bi2 Bi 0.58226 0.29063 0.85880 1.00000
  O1 O 0.52013 0.87750 0.68515 1.00000
  O2 O 0.46805 0.13114 0.17040 1.00000
  O3 O 0.84872 0.71638 0.17045 1.00000
  O4 O 0.05327 0.33584 0.17048 1.00000
  O5 O 0.82173 0.64145 0.68522 1.00000
  O6 O 0.05769 0.17923 0.68523 1.00000
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