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CaBiIr2O7

Alexandria ALEX

Alex-ID: agm021837745 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
CaBiIr2O7
Alex-ID
agm021837745
Elements
4
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
276.10
ų
Cell a
7.3103
Å
Cell b
7.3103
Å
Cell c
7.3103
Å
α angle
120.42
°
β angle
119.65
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaBiIr2O7
Ca
2.00 · 9.1%
Bi
2.00 · 9.1%
Ir
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8196
eV/atom
Corrected total energy
-156.6567
eV
Raw total energy
-146.8247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.4317
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D7_350_spg1

Decomposition

CaBiIr2O7

Computed at

2024-12-06 00:07:18

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: agm021837745).

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 agm021837745
data_agm021837745
_cell_length_a     7.31032
_cell_length_b     7.31032
_cell_length_c     7.31032
_cell_angle_alpha  120.41679
_cell_angle_beta   119.64542
_cell_angle_gamma  89.94743
_cell_volume       276.09904
_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 0.50000 0.50000 0.50000 1.00000
  Ca2 Ca 0.50000 0.00000 0.00000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.50000 0.00000 0.50000 1.00000
  Ir1 Ir 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.00000 0.50000 0.50000 1.00000
  Ir3 Ir 0.00000 0.00000 0.50000 1.00000
  Ir4 Ir 0.00000 0.50000 0.00000 1.00000
  O1 O 0.32816 0.58448 0.15841 1.00000
  O2 O 0.32816 0.16974 0.74368 1.00000
  O3 O 0.32637 0.57637 0.75000 1.00000
  O4 O 0.92606 0.16974 0.34159 1.00000
  O5 O 0.92606 0.58448 0.75632 1.00000
  O6 O 0.91982 0.16982 0.75000 1.00000
  O7 O 0.67184 0.41552 0.84159 1.00000
  O8 O 0.67184 0.83026 0.25632 1.00000
  O9 O 0.67363 0.42363 0.25000 1.00000
  O10 O 0.07394 0.83026 0.65841 1.00000
  O11 O 0.07394 0.41552 0.24368 1.00000
  O12 O 0.08018 0.83018 0.25000 1.00000
  O13 O 0.62619 0.87619 0.75000 1.00000
  O14 O 0.37381 0.12381 0.25000 1.00000
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