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Cs3Na2Tl9

Alexandria ALEX

Alex-ID: agm005606104 · Space group: Immm (#71)

Basic Information

Formula
Cs3Na2Tl9
Alex-ID
agm005606104
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
539.41
ų
Cell a
5.3953
Å
Cell b
10.4951
Å
Cell c
10.4951
Å
α angle
73.38
°
β angle
75.11
°
γ angle
75.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Na2Tl9
Cs
3.00 · 21.4%
Na
2.00 · 14.3%
Tl
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0480
eV/atom
Formation energy
-0.0747
eV/atom
Corrected total energy
-27.5493
eV
Raw total energy
-27.5493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0246
eV
DOS at Fermi level
7.8694
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_127_spg71

Decomposition

NaTl2 Cs6Na4Tl13 CsTl3

Computed at

2023-06-14 07:51:46.469117

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: agm005606104).

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 agm005606104
data_agm005606104
_cell_length_a     5.39529
_cell_length_b     10.49509
_cell_length_c     10.49510
_cell_angle_alpha  73.38355
_cell_angle_beta   75.10560
_cell_angle_gamma  75.10561
_cell_volume       539.40845
_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 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.70646 0.29354 0.29354 1.00000
  Cs3 Cs 0.29354 0.70646 0.70646 1.00000
  Na1 Na 0.50000 0.31062 0.68938 1.00000
  Na2 Na 0.50000 0.68938 0.31062 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.68310 0.98416 0.64963 1.00000
  Tl3 Tl 0.31690 0.01584 0.35037 1.00000
  Tl4 Tl 0.68310 0.64963 0.98416 1.00000
  Tl5 Tl 0.31690 0.35037 0.01584 1.00000
  Tl6 Tl 0.87954 0.83385 0.40708 1.00000
  Tl7 Tl 0.12046 0.16615 0.59292 1.00000
  Tl8 Tl 0.87954 0.40708 0.83385 1.00000
  Tl9 Tl 0.12046 0.59292 0.16615 1.00000
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