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RbPdSe

Alexandria ALEX

Alex-ID: agm005689684 · Space group: Pnma (#62)

Basic Information

Formula
RbPdSe
Alex-ID
agm005689684
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
389.36
ų
Cell a
4.5234
Å
Cell b
8.1555
Å
Cell c
10.5543
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPdSe
Rb
4.00 · 33.3%
Pd
4.00 · 33.3%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0507
eV/atom
Formation energy
-0.6832
eV/atom
Corrected total energy
-46.8025
eV
Raw total energy
-46.8025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
4.2035
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6_spg62

Decomposition

Rb2PdSe2 Pd

Computed at

2023-06-18 10:54:02.795321

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: agm005689684).

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 agm005689684
data_agm005689684
_cell_length_a     4.52342
_cell_length_b     8.15553
_cell_length_c     10.55428
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       389.35657
_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
  Rb1 Rb 0.75000 0.46088 0.29583 1.00000
  Rb2 Rb 0.25000 0.03912 0.79583 1.00000
  Rb3 Rb 0.75000 0.96088 0.20417 1.00000
  Rb4 Rb 0.25000 0.53912 0.70417 1.00000
  Pd1 Pd 0.25000 0.40066 0.00785 1.00000
  Pd2 Pd 0.25000 0.90066 0.49215 1.00000
  Pd3 Pd 0.75000 0.09934 0.50785 1.00000
  Pd4 Pd 0.75000 0.59934 0.99215 1.00000
  Se1 Se 0.25000 0.21638 0.48395 1.00000
  Se2 Se 0.25000 0.71638 0.01605 1.00000
  Se3 Se 0.75000 0.78362 0.51605 1.00000
  Se4 Se 0.75000 0.28362 0.98395 1.00000
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