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Cs5NaTl6

Alexandria ALEX

Alex-ID: agm006136202 · Space group: C2/m (#12)

Basic Information

Formula
Cs5NaTl6
Alex-ID
agm006136202
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
635.50
ų
Cell a
8.6221
Å
Cell b
9.5200
Å
Cell c
10.5370
Å
α angle
63.14
°
β angle
75.15
°
γ angle
55.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5NaTl6
Cs
5.00 · 41.7%
Na
1.00 · 8.3%
Tl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0665
eV/atom
Formation energy
-0.0545
eV/atom
Corrected total energy
-20.4529
eV
Raw total energy
-20.4529
eV

Electronic Structure

Indirect band gap
0.1395
eV
Direct band gap
0.2432
eV
DOS at Fermi level
1.3237
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_179_spg12

Decomposition

Cs6Na4Tl13 Cs CsTl

Computed at

2023-09-02 09:53:49.359302

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: agm006136202).

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 agm006136202
data_agm006136202
_cell_length_a     8.62213
_cell_length_b     9.51999
_cell_length_c     10.53701
_cell_angle_alpha  63.14460
_cell_angle_beta   75.15409
_cell_angle_gamma  55.44576
_cell_volume       635.50201
_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 0.27766 0.44469 1.00000
  Cs2 Cs 1.00000 0.65817 0.68367 1.00000
  Cs3 Cs 0.00000 0.34183 0.31633 1.00000
  Cs4 Cs 0.50000 0.50000 0.00000 1.00000
  Cs5 Cs 0.50000 0.72234 0.55531 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.72045 0.78969 1.00000 1.00000
  Tl2 Tl 0.63385 0.98845 0.20152 1.00000
  Tl3 Tl 0.36615 0.81004 0.20152 1.00000
  Tl4 Tl 0.36615 0.01155 0.79848 1.00000
  Tl5 Tl 0.63385 0.18996 0.79848 1.00000
  Tl6 Tl 0.27955 0.21031 0.00000 1.00000
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