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CaIrPdO6

Alexandria ALEX

Alex-ID: agm063227364 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
CaIrPdO6
Alex-ID
agm063227364
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
119.91
ų
Cell a
5.2488
Å
Cell b
5.2488
Å
Cell c
5.0258
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaIrPdO6
Ca
1.00 · 11.1%
Ir
1.00 · 11.1%
Pd
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-1.5637
eV/atom
Corrected total energy
-59.8784
eV
Raw total energy
-55.6646
eV

Electronic Structure

Indirect band gap
0.0605
eV
Direct band gap
0.2366
eV
DOS at Fermi level
1.0581
Total magnetisation
3.0214
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

CaIrPdO6

Computed at

2024-12-20 03:24:07

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: agm063227364).

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 agm063227364
data_agm063227364
_cell_length_a     5.24883
_cell_length_b     5.24883
_cell_length_c     5.02578
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       119.91116
_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 0.66667 0.33333 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.33333 0.66667 0.50000 1.00000
  O1 O 0.02641 0.70327 0.28565 1.00000
  O2 O 0.02641 0.32314 0.71435 1.00000
  O3 O 0.67686 0.70327 0.71435 1.00000
  O4 O 0.29673 0.97359 0.71435 1.00000
  O5 O 0.67686 0.97359 0.28565 1.00000
  O6 O 0.29673 0.32314 0.28565 1.00000
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