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Rb3NaTl4

Alexandria ALEX

Alex-ID: agm006035239 · Space group: C2 (#5)

Basic Information

Formula
Rb3NaTl4
Alex-ID
agm006035239
Elements
3
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
345.62
ų
Cell a
7.3600
Å
Cell b
7.3374
Å
Cell c
9.8872
Å
α angle
131.70
°
β angle
111.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3NaTl4
Na
1.00 · 12.5%
Tl
4.00 · 50.0%
Rb
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0686
eV/atom
Formation energy
-0.0477
eV/atom
Corrected total energy
-14.0680
eV
Raw total energy
-14.0680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0694
eV
DOS at Fermi level
4.8047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1359_spg5

Decomposition

Na2Tl Rb8Tl11 Rb

Computed at

2023-10-20 09:29:13

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: agm006035239).

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 agm006035239
data_agm006035239
_cell_length_a     7.35996
_cell_length_b     7.33740
_cell_length_c     9.88722
_cell_angle_alpha  131.69612
_cell_angle_beta   111.85100
_cell_angle_gamma  90.00006
_cell_volume       345.62305
_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
  Na1 Na 0.45480 0.50000 1.00000 1.00000
  Tl1 Tl 0.65978 0.57854 0.43029 1.00000
  Tl2 Tl 0.22950 0.42146 0.56971 1.00000
  Tl3 Tl 0.76267 0.04736 0.19526 1.00000
  Tl4 Tl 0.56741 0.95264 0.80474 1.00000
  Rb1 Rb 0.73518 0.27846 0.65749 1.00000
  Rb2 Rb 0.16397 0.00000 0.00000 1.00000
  Rb3 Rb 0.07770 0.72154 0.34251 1.00000
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