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CsRbPd

Alexandria ALEX

Alex-ID: agm005698314 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CsRbPd
Alex-ID
agm005698314
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
332.86
ų
Cell a
4.9407
Å
Cell b
6.8302
Å
Cell c
10.0969
Å
α angle
102.34
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRbPd
Cs
2.00 · 33.3%
Rb
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0657
eV/atom
Formation energy
0.0424
eV/atom
Corrected total energy
-13.7790
eV
Raw total energy
-13.7790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0261
eV
DOS at Fermi level
2.9222
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1568_spg4

Decomposition

Cs Rb Cs2Pd3

Computed at

2023-06-18 07:55:09.793501

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: agm005698314).

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 agm005698314
data_agm005698314
_cell_length_a     4.94072
_cell_length_b     6.83018
_cell_length_c     10.09686
_cell_angle_alpha  102.34144
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       332.85510
_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 0.75000 0.79876 0.69558 1.00000
  Cs2 Cs 0.25000 0.20124 0.30442 1.00000
  Rb1 Rb 0.75000 0.66507 0.14383 1.00000
  Rb2 Rb 0.25000 0.33493 0.85617 1.00000
  Pd1 Pd 0.75000 0.07057 0.01466 1.00000
  Pd2 Pd 0.25000 0.92943 0.98534 1.00000
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