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Ce(PdSe)3

Alexandria ALEX

Alex-ID: agm005957134 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ce(PdSe)3
Alex-ID
agm005957134
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
301.68
ų
Cell a
7.1857
Å
Cell b
7.1857
Å
Cell c
7.9201
Å
α angle
63.02
°
β angle
63.02
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(PdSe)3
Ce
2.00 · 14.3%
Pd
6.00 · 42.9%
Se
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0944
eV/atom
Formation energy
-0.7390
eV/atom
Corrected total energy
-74.3138
eV
Raw total energy
-74.3138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
19.4871
Total magnetisation
0.0027
μB

Additional Information

Prototype ID

AB3C3_323_spg148

Decomposition

CePdSe2 CePd8 CePd3Se4

Computed at

2023-08-06 16:33:19.254709

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: agm005957134).

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 agm005957134
data_agm005957134
_cell_length_a     7.18568
_cell_length_b     7.18568
_cell_length_c     7.92006
_cell_angle_alpha  63.02268
_cell_angle_beta   63.02268
_cell_angle_gamma  60.00000
_cell_volume       301.68169
_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
  Ce1 Ce 0.33320 0.33320 0.00040 1.00000
  Ce2 Ce 0.66680 0.66680 0.99960 1.00000
  Pd1 Pd 0.47751 0.77564 0.62555 1.00000
  Pd2 Pd 0.77564 0.12130 0.62555 1.00000
  Pd3 Pd 0.12130 0.47751 0.62555 1.00000
  Pd4 Pd 0.87870 0.52249 0.37445 1.00000
  Pd5 Pd 0.22436 0.87870 0.37445 1.00000
  Pd6 Pd 0.52249 0.22436 0.37445 1.00000
  Se1 Se 0.24493 0.60100 0.23546 1.00000
  Se2 Se 0.91862 0.24493 0.23546 1.00000
  Se3 Se 0.60100 0.91862 0.23546 1.00000
  Se4 Se 0.39900 0.08138 0.76454 1.00000
  Se5 Se 0.08138 0.75507 0.76454 1.00000
  Se6 Se 0.75507 0.39900 0.76454 1.00000
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