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Ca3Bi(Ir2O7)2

Alexandria ALEX

Alex-ID: agm021014901 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ca3Bi(Ir2O7)2
Alex-ID
agm021014901
Elements
4
Sites
22
Space group
R-3m (#166)
Crystal system
trigonal
Volume
273.33
ų
Cell a
7.2950
Å
Cell b
7.2950
Å
Cell c
7.2950
Å
α angle
59.81
°
β angle
59.81
°
γ angle
59.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Bi(Ir2O7)2
Ca
3.00 · 13.6%
Bi
1.00 · 4.5%
Ir
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.9683
eV/atom
Corrected total energy
-158.0477
eV
Raw total energy
-148.2156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5875
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB3C4D14_3_spg166

Decomposition

Ca3Bi(Ir2O7)2

Computed at

2024-12-11 07:08:55

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: agm021014901).

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 agm021014901
data_agm021014901
_cell_length_a     7.29499
_cell_length_b     7.29499
_cell_length_c     7.29499
_cell_angle_alpha  59.81001
_cell_angle_beta   59.81001
_cell_angle_gamma  59.81001
_cell_volume       273.32630
_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
  Ca1 Ca 0.00000 0.50000 0.50000 1.00000
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  Ca3 Ca 0.50000 0.00000 0.50000 1.00000
  Bi1 Bi 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.50000 0.00000 0.00000 1.00000
  Ir3 Ir 0.00000 0.00000 0.50000 1.00000
  Ir4 Ir 0.00000 0.50000 0.00000 1.00000
  O1 O 0.62151 0.62151 0.62151 1.00000
  O2 O 0.37849 0.37849 0.37849 1.00000
  O3 O 0.92347 0.32786 0.92347 1.00000
  O4 O 0.92347 0.92347 0.32786 1.00000
  O5 O 0.32786 0.92347 0.92347 1.00000
  O6 O 0.32774 0.91178 0.32774 1.00000
  O7 O 0.32774 0.32774 0.91178 1.00000
  O8 O 0.91178 0.32774 0.32774 1.00000
  O9 O 0.07653 0.67214 0.07653 1.00000
  O10 O 0.07653 0.07653 0.67214 1.00000
  O11 O 0.67214 0.07653 0.07653 1.00000
  O12 O 0.67226 0.08822 0.67226 1.00000
  O13 O 0.67226 0.67226 0.08822 1.00000
  O14 O 0.08822 0.67226 0.67226 1.00000
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