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NaTl6In5

Alexandria ALEX

Alex-ID: agm003677568 · Space group: C2/m (#12)

Basic Information

Formula
NaTl6In5
Alex-ID
agm003677568
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
343.75
ų
Cell a
5.9199
Å
Cell b
11.4944
Å
Cell c
7.7004
Å
α angle
41.72
°
β angle
82.77
°
γ angle
80.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTl6In5
Na
1.00 · 8.3%
Tl
6.00 · 50.0%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0366
eV/atom
Formation energy
0.0077
eV/atom
Corrected total energy
-29.2723
eV
Raw total energy
-29.2723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
6.1633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_48_spg12

Decomposition

Tl6In NaTl2 In

Computed at

2022-04-10 00:35:33.053179

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: agm003677568).

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 agm003677568
data_agm003677568
_cell_length_a     5.91993
_cell_length_b     11.49445
_cell_length_c     7.70044
_cell_angle_alpha  41.72482
_cell_angle_beta   82.77100
_cell_angle_gamma  80.29351
_cell_volume       343.74867
_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 0.75094 0.08224 0.33104 1.00000
  Tl2 Tl 0.24906 0.58672 0.33104 1.00000
  Tl3 Tl 0.25328 0.24633 1.00000 1.00000
  Tl4 Tl 0.74672 0.75367 0.00000 1.00000
  Tl5 Tl 0.75094 0.41328 0.66896 1.00000
  Tl6 Tl 0.24906 0.91776 0.66896 1.00000
  In1 In 0.50000 0.17636 0.64729 1.00000
  In2 In 0.00000 0.33975 0.32051 1.00000
  In3 In 0.50000 0.50000 0.00000 1.00000
  In4 In 1.00000 0.66025 0.67949 1.00000
  In5 In 0.50000 0.82364 0.35271 1.00000
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