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NaTl14In

Alexandria ALEX

Alex-ID: agm005774944 · Space group: Amm2 (#38)

Basic Information

Formula
NaTl14In
Alex-ID
agm005774944
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
484.26
ų
Cell a
6.8061
Å
Cell b
6.8061
Å
Cell c
11.0566
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTl14In
Na
1.00 · 6.3%
Tl
14.00 · 87.5%
In
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-0.0143
eV/atom
Corrected total energy
-37.4452
eV
Raw total energy
-37.4452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0499
eV
DOS at Fermi level
6.2818
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_32_spg38

Decomposition

Tl6In NaTl2 Tl

Computed at

2023-07-19 00:50:03.353879

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: agm005774944).

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 agm005774944
data_agm005774944
_cell_length_a     6.80614
_cell_length_b     6.80614
_cell_length_c     11.05662
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  109.00665
_cell_volume       484.25777
_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 0.61663 0.38337 0.50000 1.00000
  Tl1 Tl 0.12497 0.87503 1.00000 1.00000
  Tl2 Tl 0.62332 0.37668 1.00000 1.00000
  Tl3 Tl 0.12551 0.41405 0.50000 1.00000
  Tl4 Tl 0.11870 0.37153 1.00000 1.00000
  Tl5 Tl 0.58595 0.87449 0.50000 1.00000
  Tl6 Tl 0.62847 0.88130 1.00000 1.00000
  Tl7 Tl 0.36956 0.09947 0.74473 1.00000
  Tl8 Tl 0.36956 0.09947 0.25527 1.00000
  Tl9 Tl 0.90053 0.63044 0.74473 1.00000
  Tl10 Tl 0.90053 0.63044 0.25527 1.00000
  Tl11 Tl 0.39506 0.60494 0.75529 1.00000
  Tl12 Tl 0.39506 0.60494 0.24471 1.00000
  Tl13 Tl 0.87597 0.12403 0.74280 1.00000
  Tl14 Tl 0.87597 0.12403 0.25720 1.00000
  In1 In 0.09420 0.90580 0.50000 1.00000
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