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Na5TlIn5

Alexandria ALEX

Alex-ID: agm003674747 · Space group: P-6m2 (#187)

Basic Information

Formula
Na5TlIn5
Alex-ID
agm003674747
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
340.32
ų
Cell a
5.9992
Å
Cell b
5.9992
Å
Cell c
10.9186
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5TlIn5
Na
5.00 · 45.5%
Tl
1.00 · 9.1%
In
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0743
eV/atom
Formation energy
-0.0414
eV/atom
Corrected total energy
-23.2650
eV
Raw total energy
-23.2650
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7266
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_44_spg187

Decomposition

NaTl NaIn2 NaIn

Computed at

2022-04-09 15:01:16.671930

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: agm003674747).

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 agm003674747
data_agm003674747
_cell_length_a     5.99920
_cell_length_b     5.99920
_cell_length_c     10.91865
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       340.31959
_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 0.66667 0.33333 0.19900 1.00000
  Na2 Na 0.66667 0.33333 0.80100 1.00000
  Na3 Na 0.33333 0.66667 0.32403 1.00000
  Na4 Na 0.33333 0.66667 0.67597 1.00000
  Na5 Na 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.33333 0.66667 0.00000 1.00000
  In1 In 0.34033 0.17016 0.50000 1.00000
  In2 In 0.00000 0.00000 0.26915 1.00000
  In3 In 0.82984 0.65967 0.50000 1.00000
  In4 In 0.82984 0.17016 0.50000 1.00000
  In5 In 0.00000 0.00000 0.73085 1.00000
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