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Cs6Na12Tl

Alexandria ALEX

Alex-ID: agm006113110 · Space group: R-3 (#148)

Basic Information

Formula
Cs6Na12Tl
Alex-ID
agm006113110
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
1,109.00
ų
Cell a
10.5252
Å
Cell b
10.5252
Å
Cell c
10.5252
Å
α angle
99.73
°
β angle
99.73
°
γ angle
99.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6Na12Tl
Cs
6.00 · 31.6%
Na
12.00 · 63.2%
Tl
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0801
eV/atom
Formation energy
0.0631
eV/atom
Corrected total energy
-22.1338
eV
Raw total energy
-22.1338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_35_spg148

Decomposition

Na5Tl2 Cs Na

Computed at

2023-08-26 00:43:04.266297

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: agm006113110).

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 agm006113110
data_agm006113110
_cell_length_a     10.52522
_cell_length_b     10.52522
_cell_length_c     10.52522
_cell_angle_alpha  99.73116
_cell_angle_beta   99.73117
_cell_angle_gamma  99.73117
_cell_volume       1108.99545
_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
  Cs1 Cs 0.09852 0.20988 0.42915 1.00000
  Cs2 Cs 0.79012 0.57085 0.90148 1.00000
  Cs3 Cs 0.57085 0.90148 0.79012 1.00000
  Cs4 Cs 0.90148 0.79012 0.57085 1.00000
  Cs5 Cs 0.20988 0.42915 0.09852 1.00000
  Cs6 Cs 0.42915 0.09852 0.20988 1.00000
  Na1 Na 0.50237 0.24673 0.68640 1.00000
  Na2 Na 0.24673 0.68640 0.50237 1.00000
  Na3 Na 0.68640 0.50237 0.24673 1.00000
  Na4 Na 0.49763 0.75327 0.31360 1.00000
  Na5 Na 0.75327 0.31360 0.49763 1.00000
  Na6 Na 0.31360 0.49763 0.75327 1.00000
  Na7 Na 0.22087 0.09827 0.81043 1.00000
  Na8 Na 0.18957 0.77913 0.90173 1.00000
  Na9 Na 0.90173 0.18957 0.77913 1.00000
  Na10 Na 0.77913 0.90173 0.18957 1.00000
  Na11 Na 0.81043 0.22087 0.09827 1.00000
  Na12 Na 0.09827 0.81043 0.22087 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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