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Cs4PdSe2

Alexandria ALEX

Alex-ID: agm096544668 · Space group: Pm (#6)

Basic Information

Formula
Cs4PdSe2
Alex-ID
agm096544668
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
296.95
ų
Cell a
4.9558
Å
Cell b
6.1217
Å
Cell c
9.8216
Å
α angle
90.00
°
β angle
94.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4PdSe2
Cs
4.00 · 57.1%
Pd
1.00 · 14.3%
Se
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1361
eV/atom
Formation energy
-0.7851
eV/atom
Corrected total energy
-21.0957
eV
Raw total energy
-21.0957
eV

Electronic Structure

Indirect band gap
0.7742
eV
Direct band gap
1.2393
eV
DOS at Fermi level
-0.0973
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_344_spg2

Decomposition

Cs2Se Pd

Computed at

2025-04-11 12:35:09

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: agm096544668).

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 agm096544668
data_agm096544668
_cell_length_a     4.95581
_cell_length_b     6.12170
_cell_length_c     9.82161
_cell_angle_alpha  90.00000
_cell_angle_beta   94.73044
_cell_angle_gamma  90.00000
_cell_volume       296.95306
_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 0.24451 0.50000 0.22297 1.00000
  Cs2 Cs 0.23397 0.00000 0.64607 1.00000
  Cs3 Cs 0.71168 0.00000 0.30778 1.00000
  Cs4 Cs 0.78727 0.50000 0.84563 1.00000
  Pd1 Pd 0.60481 0.00000 0.96707 1.00000
  Se1 Se 0.11826 0.00000 0.02034 1.00000
  Se2 Se 0.79951 0.50000 0.49014 1.00000
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