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Ac2CdIrO8

Alexandria ALEX

Alex-ID: agm004890992 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ac2CdIrO8
Alex-ID
agm004890992
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
175.14
ų
Cell a
4.2710
Å
Cell b
5.5740
Å
Cell c
7.3979
Å
α angle
85.88
°
β angle
90.70
°
γ angle
94.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2CdIrO8
Ac
2.00 · 16.7%
Cd
1.00 · 8.3%
Ir
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0868
eV/atom
Formation energy
-2.2159
eV/atom
Corrected total energy
-84.2584
eV
Raw total energy
-78.6400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0182
eV
DOS at Fermi level
5.0465
Total magnetisation
0.1056
μB

Additional Information

Prototype ID

ABC2D8_574_spg2

Decomposition

Cd2Ir2O7 Ac2IrO6 AcO3 CdO

Computed at

2023-01-01 22:23:26.734249

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: agm004890992).

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 agm004890992
data_agm004890992
_cell_length_a     4.27096
_cell_length_b     5.57401
_cell_length_c     7.39795
_cell_angle_alpha  85.87819
_cell_angle_beta   90.69606
_cell_angle_gamma  94.39411
_cell_volume       175.14225
_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
  Ac1 Ac 0.30386 0.50759 0.74635 1.00000
  Ac2 Ac 0.69614 0.49241 0.25365 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  O1 O 0.22804 0.78889 0.15469 1.00000
  O2 O 0.73731 0.72096 0.94508 1.00000
  O3 O 0.75022 0.04067 0.20836 1.00000
  O4 O 0.77196 0.21111 0.84531 1.00000
  O5 O 0.26269 0.27904 0.05492 1.00000
  O6 O 0.24978 0.95933 0.79164 1.00000
  O7 O 0.77243 0.66025 0.55733 1.00000
  O8 O 0.22757 0.33975 0.44267 1.00000
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