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Rb2As2Pd

Alexandria ALEX

Alex-ID: agm088395673 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Rb2As2Pd
Alex-ID
agm088395673
Elements
3
Sites
10
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
319.96
ų
Cell a
4.3366
Å
Cell b
6.9290
Å
Cell c
10.6481
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2As2Pd
Rb
4.00 · 40.0%
As
4.00 · 40.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1087
eV/atom
Formation energy
-0.3975
eV/atom
Corrected total energy
-36.8294
eV
Raw total energy
-36.8294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
6.4217
Total magnetisation
1.9087
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Rb2As2Pd

Computed at

2025-03-14 09:45:02

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: agm088395673).

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 agm088395673
data_agm088395673
_cell_length_a     4.33657
_cell_length_b     6.92903
_cell_length_c     10.64813
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       319.95749
_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 0.50000 0.02905 0.17675 1.00000
  Rb2 Rb 0.50000 0.97095 0.82325 1.00000
  Rb3 Rb 0.50000 0.52905 0.32325 1.00000
  Rb4 Rb 0.50000 0.47095 0.67675 1.00000
  As1 As 0.00000 0.32419 0.96635 1.00000
  As2 As 0.00000 0.67581 0.03365 1.00000
  As3 As 0.00000 0.82419 0.53365 1.00000
  As4 As 0.00000 0.17581 0.46635 1.00000
  Pd1 Pd 0.50000 0.00000 0.50000 1.00000
  Pd2 Pd 0.50000 0.50000 0.00000 1.00000
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