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Na5Tl

Alexandria ALEX

Alex-ID: agm008170293 · Space group: C2/m (#12)

Basic Information

Formula
Na5Tl
Alex-ID
agm008170293
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
196.23
ų
Cell a
6.2287
Å
Cell b
6.2287
Å
Cell c
10.0575
Å
α angle
66.53
°
β angle
66.53
°
γ angle
33.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5Tl
Na
5.00 · 83.3%
Tl
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-0.0369
eV/atom
Corrected total energy
-9.1827
eV
Raw total energy
-9.1827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
2.4897
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_238_spg8

Decomposition

Na5Tl2 Na

Computed at

2024-05-04 13:13:26.913383

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: agm008170293).

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 agm008170293
data_agm008170293
_cell_length_a     6.22868
_cell_length_b     6.22868
_cell_length_c     10.05754
_cell_angle_alpha  66.53416
_cell_angle_beta   66.53416
_cell_angle_gamma  33.57385
_cell_volume       196.23309
_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 0.69305 0.69305 0.62921 1.00000
  Na2 Na 0.36243 0.36243 0.25975 1.00000
  Na3 Na 0.36916 0.36916 0.79101 1.00000
  Na4 Na 0.02784 0.02784 0.44441 1.00000
  Na5 Na 0.68644 0.68644 0.09781 1.00000
  Tl1 Tl 0.02775 0.02775 0.94448 1.00000
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