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CsCaPdO3

Alexandria ALEX

Alex-ID: agm002228443 · Space group: C2/m (#12)

Basic Information

Formula
CsCaPdO3
Alex-ID
agm002228443
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
209.41
ų
Cell a
3.9589
Å
Cell b
7.0151
Å
Cell c
8.1011
Å
α angle
103.45
°
β angle
90.00
°
γ angle
106.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCaPdO3
Cs
2.00 · 16.7%
Ca
2.00 · 16.7%
O
6.00 · 50.0%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1126
eV/atom
Formation energy
-1.8205
eV/atom
Corrected total energy
-67.6983
eV
Raw total energy
-63.4845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
4.5564
Total magnetisation
1.4612
μB

Additional Information

Prototype ID

ABCD3_53_spg12

Decomposition

Ca6PdO8 Ca2Pd3O8 Cs4(PdO2)3

Computed at

2018-07-20 17:08:59

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: agm002228443).

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 agm002228443
data_agm002228443
_cell_length_a     3.95893
_cell_length_b     7.01513
_cell_length_c     8.10115
_cell_angle_alpha  103.44542
_cell_angle_beta   90.00336
_cell_angle_gamma  106.39039
_cell_volume       209.40874
_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
  Cs1 Cs 0.64362 0.28741 0.56961 1.00000
  Cs2 Cs 0.35638 0.71259 0.43040 1.00000
  Ca1 Ca 0.34440 0.68883 0.93128 1.00000
  Ca2 Ca 0.65560 0.31116 0.06871 1.00000
  O1 O 0.14639 0.29269 0.25262 1.00000
  O2 O 0.16126 0.32262 0.88408 1.00000
  O3 O 0.49425 0.98844 0.17008 1.00000
  O4 O 0.83874 0.67738 0.11592 1.00000
  O5 O 0.50575 0.01156 0.82992 1.00000
  O6 O 0.85361 0.70730 0.74738 1.00000
  Pd1 Pd 0.99414 0.98816 0.18946 1.00000
  Pd2 Pd 0.00587 0.01184 0.81054 1.00000
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