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Na3Tl11

Alexandria ALEX

Alex-ID: agm005532905 · Space group: Immm (#71)

Basic Information

Formula
Na3Tl11
Alex-ID
agm005532905
Elements
2
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
442.60
ų
Cell a
5.1430
Å
Cell b
9.6371
Å
Cell c
9.6371
Å
α angle
82.26
°
β angle
74.52
°
γ angle
74.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Tl11
Na
3.00 · 21.4%
Tl
11.00 · 78.6%

Energy & Stability

Energy above hull
0.0362
eV/atom
Formation energy
-0.0327
eV/atom
Corrected total energy
-30.4433
eV
Raw total energy
-30.4433
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
5.3096
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B11_11_spg71

Decomposition

NaTl2 Tl

Computed at

2023-05-27 18:09:44.511706

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: agm005532905).

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 agm005532905
data_agm005532905
_cell_length_a     5.14296
_cell_length_b     9.63714
_cell_length_c     9.63714
_cell_angle_alpha  82.25648
_cell_angle_beta   74.52427
_cell_angle_gamma  74.52428
_cell_volume       442.60237
_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
  Na2 Na 0.28280 0.71720 0.71720 1.00000
  Na3 Na 0.71720 0.28280 0.28280 1.00000
  Tl1 Tl 0.62395 0.75346 0.99865 1.00000
  Tl2 Tl 0.84573 0.43653 0.87200 1.00000
  Tl3 Tl 0.62395 0.99865 0.75346 1.00000
  Tl4 Tl 0.50000 0.34584 0.65416 1.00000
  Tl5 Tl 0.15427 0.12800 0.56347 1.00000
  Tl6 Tl 0.00000 0.50000 0.50000 1.00000
  Tl7 Tl 0.84573 0.87200 0.43653 1.00000
  Tl8 Tl 0.50000 0.65416 0.34584 1.00000
  Tl9 Tl 0.37605 0.00135 0.24654 1.00000
  Tl10 Tl 0.15427 0.56347 0.12800 1.00000
  Tl11 Tl 0.37605 0.24654 0.00135 1.00000
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