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Rb2As3Pd2

Alexandria ALEX

Alex-ID: agm009249808 · Space group: C2/m (#12)

Basic Information

Formula
Rb2As3Pd2
Alex-ID
agm009249808
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.13
ų
Cell a
6.7158
Å
Cell b
6.7158
Å
Cell c
8.1363
Å
α angle
55.85
°
β angle
55.85
°
γ angle
38.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2As3Pd2
Rb
2.00 · 28.6%
As
3.00 · 42.9%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1395
eV/atom
Formation energy
-0.3463
eV/atom
Corrected total energy
-28.6937
eV
Raw total energy
-28.6937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4930
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_533_spg12

Decomposition

Rb(AsPd)2 Rb3As7 Rb2As2Pd

Computed at

2024-05-10 22:54:16.379244

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: agm009249808).

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 agm009249808
data_agm009249808
_cell_length_a     6.71585
_cell_length_b     6.71585
_cell_length_c     8.13626
_cell_angle_alpha  55.85465
_cell_angle_beta   55.85465
_cell_angle_gamma  38.08545
_cell_volume       182.13255
_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 0.85553 0.85553 0.76264 1.00000
  Rb2 Rb 0.14447 0.14447 0.23736 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.65846 0.65846 0.57026 1.00000
  As3 As 0.34154 0.34154 0.42974 1.00000
  Pd1 Pd 0.88620 0.88620 0.22259 1.00000
  Pd2 Pd 0.11380 0.11380 0.77741 1.00000
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