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RbTlSb2

Alexandria ALEX

Alex-ID: agm002879686 · Space group: I-42d (#122)

Basic Information

Formula
RbTlSb2
Alex-ID
agm002879686
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
286.59
ų
Cell a
9.0951
Å
Cell b
9.0951
Å
Cell c
7.3050
Å
α angle
51.50
°
β angle
51.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTlSb2
Sb
4.00 · 50.0%
Tl
2.00 · 25.0%
Rb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2276
eV/atom
Formation energy
-0.0013
eV/atom
Corrected total energy
-23.1674
eV
Raw total energy
-23.1674
eV

Electronic Structure

Indirect band gap
0.1139
eV
Direct band gap
0.1479
eV
DOS at Fermi level
0.0160
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

RbSb2 Rb3Tl7Sb4 Tl2Sb

Computed at

2016-03-19 02:41:28

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: agm002879686).

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 agm002879686
data_agm002879686
_cell_length_a     9.09508
_cell_length_b     9.09508
_cell_length_c     7.30501
_cell_angle_alpha  51.49935
_cell_angle_beta   51.49935
_cell_angle_gamma  90.00000
_cell_volume       286.58754
_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 0.67832 0.12500 0.25000 1.00000
  Sb2 Sb 0.07168 0.62500 0.25000 1.00000
  Sb3 Sb 0.37500 0.32168 0.75000 1.00000
  Sb4 Sb 0.87500 0.92832 0.75000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.75000 0.25000 0.50000 1.00000
  Rb1 Rb 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
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