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NaTl11

Alexandria ALEX

Alex-ID: agm013093136 · Space group: C2/m (#12)

Basic Information

Formula
NaTl11
Alex-ID
agm013093136
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
361.23
ų
Cell a
8.0160
Å
Cell b
8.0160
Å
Cell c
5.8661
Å
α angle
78.29
°
β angle
101.71
°
γ angle
94.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTl11
Na
1.00 · 8.3%
Tl
11.00 · 91.7%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-0.0143
eV/atom
Corrected total energy
-27.5196
eV
Raw total energy
-27.5196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0951
eV
DOS at Fermi level
6.1254
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB11_69_spg1

Decomposition

NaTl2 Tl

Computed at

2025-03-01 08:28:54

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: agm013093136).

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 agm013093136
data_agm013093136
_cell_length_a     8.01598
_cell_length_b     8.01598
_cell_length_c     5.86606
_cell_angle_alpha  78.28861
_cell_angle_beta   101.71139
_cell_angle_gamma  94.02734
_cell_volume       361.23322
_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 0.83064 0.83064 0.50000 1.00000
  Tl2 Tl 0.66655 0.66655 0.00000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Tl4 Tl 0.33345 0.33345 0.00000 1.00000
  Tl5 Tl 0.16936 0.16936 0.50000 1.00000
  Tl6 Tl 0.91692 0.41387 0.74520 1.00000
  Tl7 Tl 0.41387 0.91692 0.25480 1.00000
  Tl8 Tl 0.74899 0.25101 0.24244 1.00000
  Tl9 Tl 0.25101 0.74899 0.75756 1.00000
  Tl10 Tl 0.58613 0.08308 0.74520 1.00000
  Tl11 Tl 0.08308 0.58613 0.25480 1.00000
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