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CsRbTePdSe

Alexandria ALEX

Alex-ID: agm002019239 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
CsRbTePdSe
Alex-ID
agm002019239
Elements
5
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
398.61
ų
Cell a
8.5374
Å
Cell b
4.4013
Å
Cell c
13.5212
Å
α angle
90.00
°
β angle
128.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRbTePdSe
Cs
2.00 · 20.0%
Rb
2.00 · 20.0%
Te
2.00 · 20.0%
Pd
2.00 · 20.0%
Se
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1523
eV/atom
Formation energy
-0.6999
eV/atom
Corrected total energy
-34.2969
eV
Raw total energy
-34.2969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0308
eV
DOS at Fermi level
5.5504
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCDE_974_spg8

Decomposition

Cs2Te2Pd Rb2PdSe2

Computed at

2021-11-13 06:50:30.111962

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: agm002019239).

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 agm002019239
data_agm002019239
_cell_length_a     8.53742
_cell_length_b     4.40132
_cell_length_c     13.52123
_cell_angle_alpha  90.00000
_cell_angle_beta   128.32133
_cell_angle_gamma  90.00000
_cell_volume       398.60623
_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 0.34666 0.00000 0.44720 1.00000
  Cs2 Cs 0.34666 0.50000 0.94720 1.00000
  Rb1 Rb 0.88872 0.00000 0.98824 1.00000
  Rb2 Rb 0.88872 0.50000 0.48824 1.00000
  Te1 Te 0.48065 0.00000 0.22624 1.00000
  Te2 Te 0.48065 0.50000 0.72624 1.00000
  Pd1 Pd 0.77315 0.00000 0.21933 1.00000
  Pd2 Pd 0.77315 0.50000 0.71933 1.00000
  Se1 Se 0.89495 0.00000 0.71866 1.00000
  Se2 Se 0.89495 0.50000 0.21866 1.00000
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