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Rb3GaAs5

Alexandria ALEX

Alex-ID: agm072531735 · Space group: Pm (#6)

Basic Information

Formula
Rb3GaAs5
Alex-ID
agm072531735
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
394.33
ų
Cell a
4.4033
Å
Cell b
9.1438
Å
Cell c
11.5702
Å
α angle
57.83
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3GaAs5
Rb
3.00 · 33.3%
Ga
1.00 · 11.1%
As
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1325
eV/atom
Formation energy
-0.2915
eV/atom
Corrected total energy
-31.8028
eV
Raw total energy
-31.8028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1334_spg6

Decomposition

Rb2GaAs2 Rb3As7 GaAs

Computed at

2024-09-24 09:53:40.268076

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: agm072531735).

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 agm072531735
data_agm072531735
_cell_length_a     4.40328
_cell_length_b     9.14381
_cell_length_c     11.57020
_cell_angle_alpha  57.83029
_cell_angle_beta   89.99645
_cell_angle_gamma  89.98669
_cell_volume       394.32830
_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 0.61128 0.62261 0.08267 1.00000
  Rb2 Rb 0.11104 0.99064 0.43036 1.00000
  Rb3 Rb 0.11152 0.38915 0.67464 1.00000
  Ga1 Ga 0.61056 0.99801 0.67353 1.00000
  As1 As 0.11079 0.93256 0.81029 1.00000
  As2 As 0.11113 0.65653 0.81452 1.00000
  As3 As 0.11127 0.39470 0.35442 1.00000
  As4 As 0.61124 0.31322 0.47869 1.00000
  As5 As 0.61117 0.70257 0.68089 1.00000
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