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Ca4Y2BiIrO12

Alexandria ALEX

Alex-ID: agm011246844 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ca4Y2BiIrO12
Alex-ID
agm011246844
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
280.21
ų
Cell a
5.7964
Å
Cell b
5.7911
Å
Cell c
10.1577
Å
α angle
90.48
°
β angle
106.36
°
γ angle
119.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Y2BiIrO12
Ca
4.00 · 20.0%
Y
2.00 · 10.0%
Bi
1.00 · 5.0%
Ir
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0652
eV/atom
Formation energy
-2.7835
eV/atom
Corrected total energy
-148.8452
eV
Raw total energy
-140.4177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0271
eV
DOS at Fermi level
5.0331
Total magnetisation
2.0212
μB

Additional Information

Prototype ID

ABC2D4E12_49_spg12

Decomposition

CaBiO3 Ca3IrO6 Y2O3

Computed at

2025-02-07 12:29:49

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: agm011246844).

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 agm011246844
data_agm011246844
_cell_length_a     5.79645
_cell_length_b     5.79111
_cell_length_c     10.15775
_cell_angle_alpha  90.47543
_cell_angle_beta   106.36195
_cell_angle_gamma  119.53034
_cell_volume       280.20769
_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 0.21708 0.09146 0.86950 1.00000
  Ca2 Ca 0.22799 0.66738 0.38984 1.00000
  Ca3 Ca 0.77201 0.33262 0.61016 1.00000
  Ca4 Ca 0.78292 0.90854 0.13050 1.00000
  Y1 Y 0.49671 0.73636 0.74652 1.00000
  Y2 Y 0.50329 0.26364 0.25348 1.00000
  Bi1 Bi 0.00000 0.50000 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  O1 O 0.85284 0.95511 0.65919 1.00000
  O2 O 0.87030 0.38058 0.17911 1.00000
  O3 O 0.12970 0.61942 0.82089 1.00000
  O4 O 0.14716 0.04489 0.34081 1.00000
  O5 O 0.80379 0.08328 0.92309 1.00000
  O6 O 0.78942 0.60211 0.43553 1.00000
  O7 O 0.21058 0.39789 0.56447 1.00000
  O8 O 0.19621 0.91672 0.07691 1.00000
  O9 O 0.32948 0.97429 0.61117 1.00000
  O10 O 0.37696 0.50999 0.11498 1.00000
  O11 O 0.62304 0.49001 0.88502 1.00000
  O12 O 0.67052 0.02571 0.38883 1.00000
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