Navigation

HEAS Data Platform · Materials Science Database

CsLa2PdO5

Alexandria ALEX

Alex-ID: agm005145803 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
CsLa2PdO5
Alex-ID
agm005145803
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
304.72
ų
Cell a
7.0256
Å
Cell b
7.0256
Å
Cell c
7.9242
Å
α angle
116.31
°
β angle
116.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsLa2PdO5
Cs
2.00 · 11.1%
La
4.00 · 22.2%
Pd
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2124
eV/atom
Formation energy
-2.4892
eV/atom
Corrected total energy
-126.1966
eV
Raw total energy
-119.1736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
10.9428
Total magnetisation
2.0704
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

La5(PdO6)2 Cs4(PdO2)3 La2Pd2O5 La2O3

Computed at

2023-01-17 14:52:07.422822

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: agm005145803).

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 agm005145803
data_agm005145803
_cell_length_a     7.02558
_cell_length_b     7.02558
_cell_length_c     7.92421
_cell_angle_alpha  116.31451
_cell_angle_beta   116.31451
_cell_angle_gamma  90.00000
_cell_volume       304.72307
_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 0.25000 0.25000 0.50000 1.00000
  Cs2 Cs 0.75000 0.75000 0.50000 1.00000
  La1 La 0.17885 0.32115 0.00000 1.00000
  La2 La 0.67885 0.17885 1.00000 1.00000
  La3 La 0.32115 0.82115 0.00000 1.00000
  La4 La 0.82115 0.67885 0.00000 1.00000
  Pd1 Pd 0.25000 0.75000 0.50000 1.00000
  Pd2 Pd 0.75000 0.25000 0.50000 1.00000
  O1 O 0.99129 0.49129 0.23764 1.00000
  O2 O 0.75365 0.25365 0.76236 1.00000
  O3 O 0.00871 0.50871 0.76236 1.00000
  O4 O 0.25365 0.00871 0.76236 1.00000
  O5 O 0.50871 0.75365 0.76236 1.00000
  O6 O 0.74635 0.99129 0.23764 1.00000
  O7 O 0.49129 0.24635 0.23764 1.00000
  O8 O 0.24635 0.74635 0.23764 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
  O10 O 0.00000 0.00000 0.00000 1.00000
Get direct link