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RbTl4Sb

Alexandria ALEX

Alex-ID: agm003748632 · Space group: Pmma (#51)

Basic Information

Formula
RbTl4Sb
Alex-ID
agm003748632
Elements
3
Sites
12
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
436.55
ų
Cell a
4.4957
Å
Cell b
9.1275
Å
Cell c
10.6387
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTl4Sb
Rb
2.00 · 16.7%
Tl
8.00 · 66.7%
Sb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-0.1129
eV/atom
Corrected total energy
-30.4654
eV
Raw total energy
-30.4654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
5.2013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_778_spg51

Decomposition

RbTlSb Tl

Computed at

2022-04-18 21:37:09.948033

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: agm003748632).

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 agm003748632
data_agm003748632
_cell_length_a     4.49569
_cell_length_b     9.12751
_cell_length_c     10.63872
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       436.55404
_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 0.63647 0.75000 1.00000
  Rb2 Rb 0.00000 0.36353 0.25000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Tl3 Tl 0.50000 0.97467 0.75000 1.00000
  Tl4 Tl 0.50000 0.02533 0.25000 1.00000
  Tl5 Tl 0.50000 0.69942 0.04312 1.00000
  Tl6 Tl 0.50000 0.30058 0.95688 1.00000
  Tl7 Tl 0.50000 0.69942 0.45688 1.00000
  Tl8 Tl 0.50000 0.30058 0.54312 1.00000
  Sb1 Sb 0.00000 0.23900 0.75000 1.00000
  Sb2 Sb 0.00000 0.76100 0.25000 1.00000
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