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RbAs3

Alexandria ALEX

Alex-ID: agm099891736 · Space group: P2_1 (#4)

Basic Information

Formula
RbAs3
Alex-ID
agm099891736
Elements
2
Sites
8
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
293.63
ų
Cell a
5.1810
Å
Cell b
7.2665
Å
Cell c
8.2350
Å
α angle
108.72
°
β angle
90.02
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAs3
Rb
2.00 · 25.0%
As
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0613
eV/atom
Formation energy
-0.2618
eV/atom
Corrected total energy
-31.9268
eV
Raw total energy
-31.9268
eV

Electronic Structure

Indirect band gap
1.1883
eV
Direct band gap
1.3675
eV
DOS at Fermi level
-0.0048
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_433_spg63

Decomposition

Rb3As11 Rb3As7

Computed at

2025-06-30 14:16:29

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: agm099891736).

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 agm099891736
data_agm099891736
_cell_length_a     5.18104
_cell_length_b     7.26649
_cell_length_c     8.23503
_cell_angle_alpha  108.72063
_cell_angle_beta   90.01879
_cell_angle_gamma  89.96908
_cell_volume       293.62991
_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 0.48293 0.21011 0.83949 1.00000
  Rb2 Rb 0.98277 0.78972 0.16046 1.00000
  As1 As 0.23157 0.28178 0.41557 1.00000
  As2 As 0.73132 0.71830 0.58443 1.00000
  As3 As 0.55195 0.48680 0.31941 1.00000
  As4 As 0.05219 0.51333 0.68056 1.00000
  As5 As 0.92872 0.29680 0.18861 1.00000
  As6 As 0.42886 0.70315 0.81147 1.00000
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