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Rb2As4Pd3

Alexandria ALEX

Alex-ID: agm005683738 · Space group: P2_1/c (#14)

Basic Information

Formula
Rb2As4Pd3
Alex-ID
agm005683738
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
517.44
ų
Cell a
4.8012
Å
Cell b
6.9571
Å
Cell c
15.7525
Å
α angle
90.00
°
β angle
90.00
°
γ angle
100.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2As4Pd3
Rb
4.00 · 22.2%
As
8.00 · 44.4%
Pd
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0887
eV/atom
Formation energy
-0.3858
eV/atom
Corrected total energy
-79.1681
eV
Raw total energy
-79.1681
eV

Electronic Structure

Indirect band gap
0.2965
eV
Direct band gap
0.4503
eV
DOS at Fermi level
0.3614
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_708_spg14

Decomposition

Rb(AsPd)2 Rb3As7 Rb2As2Pd

Computed at

2023-06-26 20:12:57.760612

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: agm005683738).

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 agm005683738
data_agm005683738
_cell_length_a     4.80122
_cell_length_b     6.95714
_cell_length_c     15.75247
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.45473
_cell_volume       517.44081
_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 0.51775 0.18249 0.38318 1.00000
  Rb2 Rb 0.98225 0.81751 0.88318 1.00000
  Rb3 Rb 0.48225 0.81751 0.61682 1.00000
  Rb4 Rb 0.01775 0.18249 0.11682 1.00000
  As1 As 0.08705 0.18834 0.56778 1.00000
  As2 As 0.41295 0.81166 0.06778 1.00000
  As3 As 0.91295 0.81166 0.43222 1.00000
  As4 As 0.58705 0.18834 0.93222 1.00000
  As5 As 0.69313 0.61101 0.14228 1.00000
  As6 As 0.80687 0.38899 0.64228 1.00000
  As7 As 0.30687 0.38899 0.85772 1.00000
  As8 As 0.19313 0.61101 0.35772 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.50000 0.50000 0.00000 1.00000
  Pd3 Pd 0.82595 0.33737 0.79908 1.00000
  Pd4 Pd 0.67405 0.66263 0.29908 1.00000
  Pd5 Pd 0.17405 0.66263 0.20092 1.00000
  Pd6 Pd 0.32595 0.33737 0.70092 1.00000
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