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Ca4Al2PdRhO12

Alexandria ALEX

Alex-ID: agm011365596 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Ca4Al2PdRhO12
Alex-ID
agm011365596
Elements
5
Sites
20
Space group
R3m (#160)
Crystal system
trigonal
Volume
228.63
ų
Cell a
9.5431
Å
Cell b
9.5431
Å
Cell c
9.5431
Å
α angle
32.94
°
β angle
32.94
°
γ angle
32.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Al2PdRhO12
Ca
4.00 · 20.0%
Al
2.00 · 10.0%
Pd
1.00 · 5.0%
Rh
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1534
eV/atom
Formation energy
-2.4235
eV/atom
Corrected total energy
-136.0111
eV
Raw total energy
-127.5836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
11.3041
Total magnetisation
3.1421
μB

Additional Information

Prototype ID

ABC2D4E12_52_spg160

Decomposition

CaO8 Ca6PdO8 Ca2Pd3O8 CaRhO3 Ca11Al14O32

Computed at

2024-07-11 11:45:22.248151

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: agm011365596).

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 agm011365596
data_agm011365596
_cell_length_a     9.54312
_cell_length_b     9.54312
_cell_length_c     9.54312
_cell_angle_alpha  32.93774
_cell_angle_beta   32.93774
_cell_angle_gamma  32.93774
_cell_volume       228.63209
_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 0.75183 0.75183 0.75183 1.00000
  Ca2 Ca 0.50038 0.50038 0.50038 1.00000
  Ca3 Ca 0.99044 0.99044 0.99044 1.00000
  Ca4 Ca 0.23873 0.23873 0.23873 1.00000
  Al1 Al 0.86880 0.86880 0.86880 1.00000
  Al2 Al 0.12848 0.12848 0.12848 1.00000
  Pd1 Pd 0.62282 0.62282 0.62282 1.00000
  Rh1 Rh 0.37816 0.37816 0.37816 1.00000
  O1 O 0.00089 0.00089 0.49779 1.00000
  O2 O 0.75449 0.75449 0.23688 1.00000
  O3 O 0.25193 0.25193 0.75648 1.00000
  O4 O 0.50991 0.50991 0.99498 1.00000
  O5 O 0.25193 0.75648 0.25193 1.00000
  O6 O 0.00089 0.49779 0.00089 1.00000
  O7 O 0.50991 0.99498 0.50991 1.00000
  O8 O 0.75449 0.23688 0.75449 1.00000
  O9 O 0.75648 0.25193 0.25193 1.00000
  O10 O 0.49779 0.00089 0.00089 1.00000
  O11 O 0.99498 0.50991 0.50991 1.00000
  O12 O 0.23688 0.75449 0.75449 1.00000
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