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NaTl15

Alexandria ALEX

Alex-ID: agm044139258 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
NaTl15
Alex-ID
agm044139258
Elements
2
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
484.85
ų
Cell a
5.6102
Å
Cell b
5.6102
Å
Cell c
15.4045
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTl15
Na
1.00 · 6.3%
Tl
15.00 · 93.8%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-0.0133
eV/atom
Corrected total energy
-37.0254
eV
Raw total energy
-37.0254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0243
eV
DOS at Fermi level
8.7852
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB15_34_spg47

Decomposition

NaTl2 Tl

Computed at

2025-03-29 13:54:18

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: agm044139258).

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 agm044139258
data_agm044139258
_cell_length_a     5.61021
_cell_length_b     5.61021
_cell_length_c     15.40452
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       484.84856
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.50000 0.50000 0.24861 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Tl4 Tl 0.50000 0.50000 0.75139 1.00000
  Tl5 Tl 0.50000 0.00000 0.12409 1.00000
  Tl6 Tl 0.50000 0.00000 0.37210 1.00000
  Tl7 Tl 0.50000 0.00000 0.62790 1.00000
  Tl8 Tl 0.50000 0.00000 0.87591 1.00000
  Tl9 Tl 0.00000 0.50000 0.12409 1.00000
  Tl10 Tl 0.00000 0.50000 0.37210 1.00000
  Tl11 Tl 0.00000 0.50000 0.62790 1.00000
  Tl12 Tl 0.00000 0.50000 0.87591 1.00000
  Tl13 Tl 0.00000 0.00000 0.24690 1.00000
  Tl14 Tl 0.00000 0.00000 0.50000 1.00000
  Tl15 Tl 0.00000 0.00000 0.75310 1.00000
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