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RbNa3Tl10

Alexandria ALEX

Alex-ID: agm005835948 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
RbNa3Tl10
Alex-ID
agm005835948
Elements
3
Sites
28
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
936.68
ų
Cell a
10.9830
Å
Cell b
10.9821
Å
Cell c
10.9821
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbNa3Tl10
Rb
2.00 · 7.1%
Na
6.00 · 21.4%
Tl
20.00 · 71.4%

Energy & Stability

Energy above hull
0.1530
eV/atom
Formation energy
0.0603
eV/atom
Corrected total energy
-55.4861
eV
Raw total energy
-55.4861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.0739
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C10_5_spg225

Decomposition

NaTl2 Tl RbTl3

Computed at

2023-07-23 10:58:01.232804

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: agm005835948).

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 agm005835948
data_agm005835948
_cell_length_a     10.98295
_cell_length_b     10.98213
_cell_length_c     10.98213
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00246
_cell_angle_gamma  60.00248
_cell_volume       936.68446
_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 0.25000 0.25000 0.25000 1.00000
  Rb2 Rb 0.75000 0.75000 0.75000 1.00000
  Na1 Na 0.73105 0.73104 0.26895 1.00000
  Na2 Na 0.73105 0.26895 0.73104 1.00000
  Na3 Na 0.26895 0.73105 0.73105 1.00000
  Na4 Na 0.26895 0.26896 0.73105 1.00000
  Na5 Na 0.73105 0.26895 0.26895 1.00000
  Na6 Na 0.26895 0.73105 0.26896 1.00000
  Tl1 Tl 0.00000 1.00000 0.35101 1.00000
  Tl2 Tl 1.00000 0.35101 0.00000 1.00000
  Tl3 Tl 0.35102 0.99999 0.99999 1.00000
  Tl4 Tl 0.64898 0.35101 0.00001 1.00000
  Tl5 Tl 0.38127 0.38125 0.38125 1.00000
  Tl6 Tl 0.14375 0.61875 0.61875 1.00000
  Tl7 Tl 0.38127 0.85624 0.38125 1.00000
  Tl8 Tl 0.64898 0.00001 0.35101 1.00000
  Tl9 Tl 0.38127 0.38125 0.85624 1.00000
  Tl10 Tl 0.85625 0.38125 0.38125 1.00000
  Tl11 Tl 0.61873 0.61875 0.14376 1.00000
  Tl12 Tl 1.00000 0.00000 0.64899 1.00000
  Tl13 Tl 0.35102 0.64899 0.99999 1.00000
  Tl14 Tl 0.00000 0.64899 0.35101 1.00000
  Tl15 Tl 1.00000 0.35101 0.64899 1.00000
  Tl16 Tl 0.64898 0.00001 0.00001 1.00000
  Tl17 Tl 0.61873 0.61875 0.61875 1.00000
  Tl18 Tl 0.00000 0.64899 1.00000 1.00000
  Tl19 Tl 0.61873 0.14376 0.61875 1.00000
  Tl20 Tl 0.35102 0.99999 0.64899 1.00000
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