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Rb3Na3Tl8

Alexandria ALEX

Alex-ID: agm005682870 · Space group: Immm (#71)

Basic Information

Formula
Rb3Na3Tl8
Alex-ID
agm005682870
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
509.79
ų
Cell a
5.3196
Å
Cell b
10.3055
Å
Cell c
10.3055
Å
α angle
72.22
°
β angle
75.04
°
γ angle
75.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Na3Tl8
Rb
3.00 · 21.4%
Na
3.00 · 21.4%
Tl
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
-0.0761
eV/atom
Corrected total energy
-26.8548
eV
Raw total energy
-26.8548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
7.3171
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

Rb6Na4Tl13 NaTl2 NaTl

Computed at

2023-06-29 10:37:43.416452

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: agm005682870).

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 agm005682870
data_agm005682870
_cell_length_a     5.31956
_cell_length_b     10.30555
_cell_length_c     10.30555
_cell_angle_alpha  72.22257
_cell_angle_beta   75.04312
_cell_angle_gamma  75.04312
_cell_volume       509.79080
_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 0.50000 0.50000 1.00000
  Rb2 Rb 0.80389 0.19611 0.19611 1.00000
  Rb3 Rb 0.19611 0.80389 0.80389 1.00000
  Na1 Na 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.77433 0.22567 1.00000
  Na3 Na 1.00000 0.22567 0.77433 1.00000
  Tl1 Tl 0.63374 0.09464 0.63789 1.00000
  Tl2 Tl 0.36626 0.90536 0.36211 1.00000
  Tl3 Tl 0.63374 0.63789 0.09464 1.00000
  Tl4 Tl 0.36626 0.36211 0.90536 1.00000
  Tl5 Tl 0.82082 0.81855 0.53980 1.00000
  Tl6 Tl 0.17918 0.18145 0.46020 1.00000
  Tl7 Tl 0.82082 0.53980 0.81855 1.00000
  Tl8 Tl 0.17918 0.46020 0.18145 1.00000
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