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CsNa3Tl

Alexandria ALEX

Alex-ID: agm005771552 · Space group: Cmcm (#63)

Basic Information

Formula
CsNa3Tl
Alex-ID
agm005771552
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
434.41
ų
Cell a
6.8389
Å
Cell b
7.9187
Å
Cell c
8.9455
Å
α angle
116.27
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNa3Tl
Cs
2.00 · 20.0%
Na
6.00 · 60.0%
Tl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
-0.0280
eV/atom
Corrected total energy
-14.6397
eV
Raw total energy
-14.6397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
4.7540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_182_spg63

Decomposition

Na5Tl2 Cs Na

Computed at

2023-07-04 18:34:02.954655

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: agm005771552).

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 agm005771552
data_agm005771552
_cell_length_a     6.83888
_cell_length_b     7.91865
_cell_length_c     8.94553
_cell_angle_alpha  116.27018
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       434.40750
_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 0.25000 0.40811 0.81623 1.00000
  Cs2 Cs 0.75000 0.59189 0.18377 1.00000
  Na1 Na 0.25000 0.82182 0.64364 1.00000
  Na2 Na 0.75000 0.17818 0.35636 1.00000
  Na3 Na 0.25000 0.36554 0.29942 1.00000
  Na4 Na 0.75000 0.63446 0.70058 1.00000
  Na5 Na 0.25000 0.93388 0.29942 1.00000
  Na6 Na 0.75000 0.06612 0.70058 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.00000 1.00000
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