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Cs2NaTl

Alexandria ALEX

Alex-ID: agm005494614 · Space group: I-42d (#122)

Basic Information

Formula
Cs2NaTl
Alex-ID
agm005494614
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
486.00
ų
Cell a
8.7652
Å
Cell b
8.7652
Å
Cell c
8.7652
Å
α angle
101.95
°
β angle
101.95
°
γ angle
125.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2NaTl
Cs
4.00 · 50.0%
Na
2.00 · 25.0%
Tl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2041
eV/atom
Formation energy
0.1337
eV/atom
Corrected total energy
-9.7264
eV
Raw total energy
-9.7264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0469
eV
DOS at Fermi level
5.6210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Cs6Na4Tl13 Na2Tl Cs

Computed at

2023-03-19 02:34:44.251356

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: agm005494614).

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 agm005494614
data_agm005494614
_cell_length_a     8.76523
_cell_length_b     8.76523
_cell_length_c     8.76523
_cell_angle_alpha  101.95342
_cell_angle_beta   101.95342
_cell_angle_gamma  125.85721
_cell_volume       485.99958
_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 0.62500 0.10466 0.97966 1.00000
  Cs2 Cs 0.12500 0.64534 0.02034 1.00000
  Cs3 Cs 0.89534 0.87500 0.52034 1.00000
  Cs4 Cs 0.35466 0.37500 0.47966 1.00000
  Na1 Na 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.75000 0.25000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.25000 0.75000 0.50000 1.00000
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