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RbLaSb2

Alexandria ALEX

Alex-ID: agm002879679 · Space group: I-42d (#122)

Basic Information

Formula
RbLaSb2
Alex-ID
agm002879679
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
425.05
ų
Cell a
6.3962
Å
Cell b
6.3962
Å
Cell c
11.3313
Å
α angle
73.61
°
β angle
73.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbLaSb2
Sb
4.00 · 50.0%
Rb
2.00 · 25.0%
La
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4938
eV/atom
Formation energy
-0.3591
eV/atom
Corrected total energy
-31.1527
eV
Raw total energy
-31.1527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
0.5537
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

LaSb RbSb

Computed at

2016-03-19 06:00:47

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: agm002879679).

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 agm002879679
data_agm002879679
_cell_length_a     6.39622
_cell_length_b     6.39622
_cell_length_c     11.33132
_cell_angle_alpha  73.60628
_cell_angle_beta   73.60628
_cell_angle_gamma  90.00000
_cell_volume       425.05362
_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
  Sb1 Sb 0.80363 0.12500 0.25000 1.00000
  Sb2 Sb 0.94637 0.62500 0.25000 1.00000
  Sb3 Sb 0.37500 0.19637 0.75000 1.00000
  Sb4 Sb 0.87500 0.05363 0.75000 1.00000
  Rb1 Rb 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.75000 0.25000 0.50000 1.00000
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