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RbBa2(GaAs2)2

Alexandria ALEX

Alex-ID: agm004564337 · Space group: C2/m (#12)

Basic Information

Formula
RbBa2(GaAs2)2
Alex-ID
agm004564337
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.55
ų
Cell a
4.7098
Å
Cell b
7.4755
Å
Cell c
9.0345
Å
α angle
115.63
°
β angle
105.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbBa2(GaAs2)2
Rb
1.00 · 11.1%
Ba
2.00 · 22.2%
Ga
2.00 · 22.2%
As
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0703
eV/atom
Formation energy
-0.6665
eV/atom
Corrected total energy
-35.4687
eV
Raw total energy
-35.4687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1092
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_207_spg12

Decomposition

Ba7Ga4As9 Rb3As7 Rb2GaAs2 GaAs

Computed at

2022-06-19 13:39:43.018866

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: agm004564337).

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 agm004564337
data_agm004564337
_cell_length_a     4.70982
_cell_length_b     7.47551
_cell_length_c     9.03450
_cell_angle_alpha  115.62607
_cell_angle_beta   105.10907
_cell_angle_gamma  90.00000
_cell_volume       274.55426
_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 0.00000 0.00000 0.00000 1.00000
  Ba1 Ba 0.13408 0.57670 0.26816 1.00000
  Ba2 Ba 0.86592 0.42330 0.73184 1.00000
  Ga1 Ga 0.67459 0.96461 0.34918 1.00000
  Ga2 Ga 0.32541 0.03539 0.65082 1.00000
  As1 As 0.20846 0.15674 0.41693 1.00000
  As2 As 0.79154 0.84326 0.58307 1.00000
  As3 As 0.51339 0.68048 0.02678 1.00000
  As4 As 0.48661 0.31952 0.97322 1.00000
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