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Cs2Th(PdSe2)2

Alexandria ALEX

Alex-ID: agm004559614 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Th(PdSe2)2
Alex-ID
agm004559614
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.17
ų
Cell a
4.3285
Å
Cell b
8.4755
Å
Cell c
8.1576
Å
α angle
106.87
°
β angle
105.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Th(PdSe2)2
Cs
2.00 · 22.2%
Th
1.00 · 11.1%
Pd
2.00 · 22.2%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0578
eV/atom
Formation energy
-1.0931
eV/atom
Corrected total energy
-43.3215
eV
Raw total energy
-43.3215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0397
eV
DOS at Fermi level
2.9841
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_201_spg12

Decomposition

Cs2Pd3Se4 Cs2ThSe3 Cs2Th6Pd4Se17 ThPd5

Computed at

2022-06-20 08:31:00.546086

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: agm004559614).

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 agm004559614
data_agm004559614
_cell_length_a     4.32851
_cell_length_b     8.47546
_cell_length_c     8.15764
_cell_angle_alpha  106.87003
_cell_angle_beta   105.38502
_cell_angle_gamma  90.00000
_cell_volume       275.16684
_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 0.13670 0.57314 0.27339 1.00000
  Cs2 Cs 0.86330 0.42686 0.72661 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.69074 0.00706 0.38148 1.00000
  Pd2 Pd 0.30926 0.99294 0.61852 1.00000
  Se1 Se 0.19513 0.16045 0.39027 1.00000
  Se2 Se 0.80487 0.83955 0.60973 1.00000
  Se3 Se 0.51505 0.77580 0.03010 1.00000
  Se4 Se 0.48495 0.22420 0.96990 1.00000
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