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CsHfPdO3

Alexandria ALEX

Alex-ID: agm002301034 · Space group: P-1 (#2)

Basic Information

Formula
CsHfPdO3
Alex-ID
agm002301034
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
221.00
ų
Cell a
4.7541
Å
Cell b
6.7463
Å
Cell c
7.8614
Å
α angle
96.95
°
β angle
93.84
°
γ angle
116.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHfPdO3
Cs
2.00 · 16.7%
Hf
2.00 · 16.7%
O
6.00 · 50.0%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3072
eV/atom
Formation energy
-2.2642
eV/atom
Corrected total energy
-88.9254
eV
Raw total energy
-84.7117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0533
eV
DOS at Fermi level
0.5461
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_53_spg12

Decomposition

Cs4(PdO2)3 Cs2HfO3 HfO2 Pd

Computed at

2019-01-04 17:51:11

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: agm002301034).

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 agm002301034
data_agm002301034
_cell_length_a     4.75405
_cell_length_b     6.74633
_cell_length_c     7.86141
_cell_angle_alpha  96.95325
_cell_angle_beta   93.84344
_cell_angle_gamma  116.93894
_cell_volume       220.99589
_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 0.59594 0.28458 0.54884 1.00000
  Cs2 Cs 0.40406 0.71542 0.45116 1.00000
  Hf1 Hf 0.20780 0.73351 0.93892 1.00000
  Hf2 Hf 0.79220 0.26649 0.06109 1.00000
  O1 O 0.08770 0.27551 0.25382 1.00000
  O2 O 0.13508 0.41118 0.89186 1.00000
  O3 O 0.46003 0.97428 0.16432 1.00000
  O4 O 0.86492 0.58882 0.10814 1.00000
  O5 O 0.53997 0.02572 0.83568 1.00000
  O6 O 0.91230 0.72449 0.74618 1.00000
  Pd1 Pd 0.95168 0.93563 0.17847 1.00000
  Pd2 Pd 0.04832 0.06437 0.82153 1.00000
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