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RbAsCl3

Alexandria ALEX

Alex-ID: agm005751447 · Space group: P-1 (#2)

Basic Information

Formula
RbAsCl3
Alex-ID
agm005751447
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
411.23
ų
Cell a
12.4206
Å
Cell b
6.4668
Å
Cell c
10.5776
Å
α angle
79.21
°
β angle
29.52
°
γ angle
80.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAsCl3
Rb
2.00 · 20.0%
As
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0836
eV/atom
Formation energy
-1.4669
eV/atom
Corrected total energy
-33.4268
eV
Raw total energy
-33.4268
eV

Electronic Structure

Indirect band gap
2.3210
eV
Direct band gap
2.3230
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7443_spg2

Decomposition

Rb3As2Cl9 As

Computed at

2023-07-03 10:05:51.300760

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: agm005751447).

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 agm005751447
data_agm005751447
_cell_length_a     12.42059
_cell_length_b     6.46685
_cell_length_c     10.57756
_cell_angle_alpha  79.20889
_cell_angle_beta   29.52104
_cell_angle_gamma  80.73427
_cell_volume       411.23379
_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 0.80146 0.52062 0.45175 1.00000
  Rb2 Rb 0.30175 0.00533 0.01177 1.00000
  As1 As 0.12433 0.32814 0.54367 1.00000
  As2 As 0.97887 0.19782 0.91986 1.00000
  Cl1 Cl 0.29406 0.49115 0.06691 1.00000
  Cl2 Cl 0.92049 0.52875 0.00354 1.00000
  Cl3 Cl 0.31750 0.15371 0.65077 1.00000
  Cl4 Cl 0.78567 0.37221 0.81278 1.00000
  Cl5 Cl 0.80916 0.03486 0.39661 1.00000
  Cl6 Cl 0.18275 0.99721 0.45995 1.00000
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