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Rb2Li3AlSb4

Alexandria ALEX

Alex-ID: agm039200731 · Space group: P-4m2 (#115)

Basic Information

Formula
Rb2Li3AlSb4
Alex-ID
agm039200731
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
272.59
ų
Cell a
4.6487
Å
Cell b
4.6487
Å
Cell c
12.6141
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Li3AlSb4
Rb
2.00 · 20.0%
Li
3.00 · 30.0%
Al
1.00 · 10.0%
Sb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
-0.4457
eV/atom
Corrected total energy
-32.3686
eV
Raw total energy
-32.3686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
2.6664
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

Rb2LiAlSb2 Sb Li2Sb

Computed at

2024-11-10 07:35:21.542348

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: agm039200731).

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 agm039200731
data_agm039200731
_cell_length_a     4.64868
_cell_length_b     4.64868
_cell_length_c     12.61414
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       272.59423
_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 0.50000 0.00000 0.25147 1.00000
  Rb2 Rb 0.00000 0.50000 0.74853 1.00000
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.50000 0.00000 0.85598 1.00000
  Li3 Li 0.00000 0.50000 0.14402 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.00000 0.00000 0.00000 1.00000
  Sb3 Sb 0.50000 0.00000 0.62534 1.00000
  Sb4 Sb 0.00000 0.50000 0.37466 1.00000
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