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ErCd2BiO6

Alexandria ALEX

Alex-ID: agm004948871 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
ErCd2BiO6
Alex-ID
agm004948871
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
143.37
ų
Cell a
5.7433
Å
Cell b
5.7434
Å
Cell c
6.0154
Å
α angle
61.49
°
β angle
61.48
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErCd2BiO6
Er
1.00 · 10.0%
Cd
2.00 · 20.0%
Bi
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0593
eV/atom
Corrected total energy
-60.6335
eV
Raw total energy
-56.4197
eV

Electronic Structure

Indirect band gap
0.7989
eV
Direct band gap
0.7989
eV
DOS at Fermi level
-0.1019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

ErCd2BiO6

Computed at

2022-07-29 11:01:18.769079

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: agm004948871).

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 agm004948871
data_agm004948871
_cell_length_a     5.74329
_cell_length_b     5.74343
_cell_length_c     6.01542
_cell_angle_alpha  61.48552
_cell_angle_beta   61.48486
_cell_angle_gamma  59.99854
_cell_volume       143.37394
_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
  Er1 Er 0.81242 0.81242 0.56275 1.00000
  Cd1 Cd 0.53581 0.53579 0.39263 1.00000
  Cd2 Cd 0.03259 0.03260 0.90222 1.00000
  Bi1 Bi 0.31712 0.31713 0.04863 1.00000
  O1 O 0.58921 0.19531 0.26344 1.00000
  O2 O 0.19530 0.95204 0.26343 1.00000
  O3 O 0.95202 0.58925 0.26342 1.00000
  O4 O 0.43566 0.68600 0.77290 1.00000
  O5 O 0.68601 0.10542 0.77290 1.00000
  O6 O 0.10546 0.43564 0.77288 1.00000
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