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RbNaTl14

Alexandria ALEX

Alex-ID: agm005772586 · Space group: P4/mmm (#123)

Basic Information

Formula
RbNaTl14
Alex-ID
agm005772586
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
501.63
ų
Cell a
7.9138
Å
Cell b
7.9138
Å
Cell c
8.0096
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNaTl14
Rb
1.00 · 6.3%
Na
1.00 · 6.3%
Tl
14.00 · 87.5%

Energy & Stability

Energy above hull
0.0244
eV/atom
Formation energy
-0.0165
eV/atom
Corrected total energy
-35.6785
eV
Raw total energy
-35.6785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
9.0661
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

NaTl2 Tl RbTl3

Computed at

2023-07-19 00:39:23.283399

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: agm005772586).

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 agm005772586
data_agm005772586
_cell_length_a     7.91382
_cell_length_b     7.91382
_cell_length_c     8.00961
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.01940
_cell_volume       501.63063
_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 0.87499 0.87499 0.50000 1.00000
  Na1 Na 0.37498 0.37498 0.50000 1.00000
  Tl1 Tl 0.87500 0.87500 0.00000 1.00000
  Tl2 Tl 0.37499 0.37499 0.00000 1.00000
  Tl3 Tl 0.87501 0.37501 0.50000 1.00000
  Tl4 Tl 0.87500 0.37500 0.00000 1.00000
  Tl5 Tl 0.37501 0.87501 0.50000 1.00000
  Tl6 Tl 0.37500 0.87500 0.00000 1.00000
  Tl7 Tl 0.61822 0.13179 0.23956 1.00000
  Tl8 Tl 0.61822 0.13179 0.76044 1.00000
  Tl9 Tl 0.13179 0.61822 0.23956 1.00000
  Tl10 Tl 0.13179 0.61822 0.76044 1.00000
  Tl11 Tl 0.61826 0.61826 0.23951 1.00000
  Tl12 Tl 0.61826 0.61826 0.76049 1.00000
  Tl13 Tl 0.13175 0.13175 0.23954 1.00000
  Tl14 Tl 0.13175 0.13175 0.76046 1.00000
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