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Rb3GaTe3

Alexandria ALEX

Alex-ID: agm071242718 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Rb3GaTe3
Alex-ID
agm071242718
Elements
3
Sites
28
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,711.44
ų
Cell a
13.9444
Å
Cell b
13.9444
Å
Cell c
13.9444
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3GaTe3
Rb
12.00 · 42.9%
Ga
4.00 · 14.3%
Te
12.00 · 42.9%

Energy & Stability

Energy above hull
0.1856
eV/atom
Formation energy
-0.7049
eV/atom
Corrected total energy
-81.1658
eV
Raw total energy
-81.1658
eV

Electronic Structure

Indirect band gap
2.0282
eV
Direct band gap
2.0307
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_2855_spg212

Decomposition

Rb3GaTe3

Computed at

2024-08-16 08:17:43.791576

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: agm071242718).

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 agm071242718
data_agm071242718
_cell_length_a     13.94441
_cell_length_b     13.94441
_cell_length_c     13.94441
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2711.44045
_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 0.62500 0.23679 0.01321 1.00000
  Rb2 Rb 0.87500 0.76321 0.51321 1.00000
  Rb3 Rb 0.37500 0.73679 0.48679 1.00000
  Rb4 Rb 0.12500 0.26321 0.98679 1.00000
  Rb5 Rb 0.01321 0.62500 0.23679 1.00000
  Rb6 Rb 0.51321 0.87500 0.76321 1.00000
  Rb7 Rb 0.48679 0.37500 0.73679 1.00000
  Rb8 Rb 0.98679 0.12500 0.26321 1.00000
  Rb9 Rb 0.23679 0.01321 0.62500 1.00000
  Rb10 Rb 0.76321 0.51321 0.87500 1.00000
  Rb11 Rb 0.73679 0.48679 0.37500 1.00000
  Rb12 Rb 0.26321 0.98679 0.12500 1.00000
  Ga1 Ga 0.62500 0.62500 0.62500 1.00000
  Ga2 Ga 0.87500 0.37500 0.12500 1.00000
  Ga3 Ga 0.37500 0.12500 0.87500 1.00000
  Ga4 Ga 0.12500 0.87500 0.37500 1.00000
  Te1 Te 0.62500 0.75471 0.49529 1.00000
  Te2 Te 0.87500 0.24529 0.99529 1.00000
  Te3 Te 0.37500 0.25471 0.00471 1.00000
  Te4 Te 0.12500 0.74529 0.50471 1.00000
  Te5 Te 0.49529 0.62500 0.75471 1.00000
  Te6 Te 0.99529 0.87500 0.24529 1.00000
  Te7 Te 0.00471 0.37500 0.25471 1.00000
  Te8 Te 0.50471 0.12500 0.74529 1.00000
  Te9 Te 0.75471 0.49529 0.62500 1.00000
  Te10 Te 0.24529 0.99529 0.87500 1.00000
  Te11 Te 0.25471 0.00471 0.37500 1.00000
  Te12 Te 0.74529 0.50471 0.12500 1.00000
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