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Cs3P2PdO8

Alexandria ALEX

Alex-ID: agm040229042 · Space group: P-1 (#2)

Basic Information

Formula
Cs3P2PdO8
Alex-ID
agm040229042
Elements
4
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
283.19
ų
Cell a
4.8917
Å
Cell b
7.4409
Å
Cell c
8.1884
Å
α angle
84.60
°
β angle
85.87
°
γ angle
72.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3P2PdO8
Cs
3.00 · 21.4%
P
2.00 · 14.3%
Pd
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-2.2990
eV/atom
Corrected total energy
-90.4340
eV
Raw total energy
-84.8157
eV

Electronic Structure

Indirect band gap
0.5917
eV
Direct band gap
0.6702
eV
DOS at Fermi level
-0.2358
Total magnetisation
1.0006
μB

Additional Information

Prototype ID

AB2C3D8_260_spg2

Decomposition

Cs(PdO2)4 Cs4P2O7 CsPO3 PdO

Computed at

2024-10-25 19:38:13.116598

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: agm040229042).

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 agm040229042
data_agm040229042
_cell_length_a     4.89171
_cell_length_b     7.44086
_cell_length_c     8.18843
_cell_angle_alpha  84.60184
_cell_angle_beta   85.87033
_cell_angle_gamma  72.82434
_cell_volume       283.18520
_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 0.20934 0.05826 0.75173 1.00000
  Cs2 Cs 0.79066 0.94174 0.24827 1.00000
  Cs3 Cs 0.50000 0.50000 0.50000 1.00000
  P1 P 0.12025 0.33415 0.19501 1.00000
  P2 P 0.87975 0.66585 0.80499 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  O1 O 0.18152 0.22879 0.36507 1.00000
  O2 O 0.81848 0.77121 0.63493 1.00000
  O3 O 0.79131 0.36460 0.17521 1.00000
  O4 O 0.20869 0.63540 0.82479 1.00000
  O5 O 0.18301 0.53315 0.18568 1.00000
  O6 O 0.81699 0.46685 0.81432 1.00000
  O7 O 0.31263 0.22981 0.05368 1.00000
  O8 O 0.68737 0.77019 0.94632 1.00000
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