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Er2CdBiO6

Alexandria ALEX

Alex-ID: agm004948873 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Er2CdBiO6
Alex-ID
agm004948873
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
148.88
ų
Cell a
5.8003
Å
Cell b
5.8002
Å
Cell c
6.1094
Å
α angle
61.66
°
β angle
61.66
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2CdBiO6
Er
2.00 · 20.0%
Cd
1.00 · 10.0%
Bi
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0584
eV/atom
Formation energy
-2.7025
eV/atom
Corrected total energy
-70.7043
eV
Raw total energy
-66.4905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2006
eV
DOS at Fermi level
4.0867
Total magnetisation
0.6093
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

ErCd2BiO6 Cd7(BiO6)2 Bi4O7 Er2O3

Computed at

2023-01-14 19:56:27.294610

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: agm004948873).

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 agm004948873
data_agm004948873
_cell_length_a     5.80026
_cell_length_b     5.80023
_cell_length_c     6.10938
_cell_angle_alpha  61.65950
_cell_angle_beta   61.65933
_cell_angle_gamma  59.99949
_cell_volume       148.87525
_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 0.52194 0.52194 0.43417 1.00000
  Er2 Er 0.02069 0.02070 0.93791 1.00000
  Cd1 Cd 0.80130 0.80129 0.59612 1.00000
  Bi1 Bi 0.31069 0.31069 0.06793 1.00000
  O1 O 0.62451 0.22296 0.24149 1.00000
  O2 O 0.22294 0.91103 0.24150 1.00000
  O3 O 0.91104 0.62452 0.24152 1.00000
  O4 O 0.39903 0.71180 0.75151 1.00000
  O5 O 0.71179 0.13764 0.75152 1.00000
  O6 O 0.13766 0.39903 0.75152 1.00000
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