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Cs3Na8Tl3

Alexandria ALEX

Alex-ID: agm005695570 · Space group: Immm (#71)

Basic Information

Formula
Cs3Na8Tl3
Alex-ID
agm005695570
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
636.76
ų
Cell a
5.8265
Å
Cell b
11.0180
Å
Cell c
11.0180
Å
α angle
72.33
°
β angle
74.67
°
γ angle
74.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Na8Tl3
Cs
3.00 · 21.4%
Na
8.00 · 57.1%
Tl
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0623
eV/atom
Formation energy
-0.0066
eV/atom
Corrected total energy
-20.3130
eV
Raw total energy
-20.3130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0301
eV
DOS at Fermi level
9.7584
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

Na5Tl2 Cs Na

Computed at

2023-06-30 23:36:40.186407

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: agm005695570).

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 agm005695570
data_agm005695570
_cell_length_a     5.82648
_cell_length_b     11.01799
_cell_length_c     11.01799
_cell_angle_alpha  72.32575
_cell_angle_beta   74.66825
_cell_angle_gamma  74.66826
_cell_volume       636.75862
_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 0.50000 0.50000 0.50000 1.00000
  Cs2 Cs 0.82839 0.17161 0.17161 1.00000
  Cs3 Cs 0.17161 0.82839 0.82839 1.00000
  Na1 Na 0.60441 0.10664 0.68454 1.00000
  Na2 Na 0.39559 0.89336 0.31546 1.00000
  Na3 Na 0.60441 0.68454 0.10664 1.00000
  Na4 Na 0.39559 0.31546 0.89336 1.00000
  Na5 Na 0.82151 0.83943 0.51755 1.00000
  Na6 Na 0.17849 0.16057 0.48245 1.00000
  Na7 Na 0.82151 0.51755 0.83943 1.00000
  Na8 Na 0.17849 0.48245 0.16057 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.77610 0.22390 1.00000
  Tl3 Tl 1.00000 0.22390 0.77610 1.00000
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