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Ce2PdSe4

Alexandria ALEX

Alex-ID: agm005905902 · Space group: I-42d (#122)

Basic Information

Formula
Ce2PdSe4
Alex-ID
agm005905902
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
384.86
ų
Cell a
7.9484
Å
Cell b
7.9484
Å
Cell c
7.9378
Å
α angle
107.88
°
β angle
107.88
°
γ angle
112.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PdSe4
Ce
4.00 · 28.6%
Pd
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0455
eV/atom
Formation energy
-1.3856
eV/atom
Corrected total energy
-81.4449
eV
Raw total energy
-81.4449
eV

Electronic Structure

Indirect band gap
0.4911
eV
Direct band gap
0.4911
eV
DOS at Fermi level
-5.0383
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_582_spg43

Decomposition

Ce3Se5 CePdSe2 CePd3Se4

Computed at

2023-10-15 23:07:00

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: agm005905902).

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 agm005905902
data_agm005905902
_cell_length_a     7.94839
_cell_length_b     7.94839
_cell_length_c     7.93777
_cell_angle_alpha  107.88487
_cell_angle_beta   107.88487
_cell_angle_gamma  112.74370
_cell_volume       384.86375
_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 0.52558 0.48147 0.54434 1.00000
  Ce2 Ce 0.93713 0.98124 0.45566 1.00000
  Ce3 Ce 0.23124 0.68713 0.95566 1.00000
  Ce4 Ce 0.73147 0.27558 0.04434 1.00000
  Pd1 Pd 0.85547 0.35547 0.50000 1.00000
  Pd2 Pd 0.60547 0.60547 1.00000 1.00000
  Se1 Se 0.54591 0.82460 0.83506 1.00000
  Se2 Se 0.07460 0.29591 0.33506 1.00000
  Se3 Se 0.91804 0.25148 0.77978 1.00000
  Se4 Se 0.50148 0.66804 0.27978 1.00000
  Se5 Se 0.38827 0.22170 0.72022 1.00000
  Se6 Se 0.98954 0.71085 0.16494 1.00000
  Se7 Se 0.96085 0.73954 0.66494 1.00000
  Se8 Se 0.47170 0.13827 0.22022 1.00000
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