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Na2Tl3In

Alexandria ALEX

Alex-ID: agm017015305 · Space group: Cm (#8)

Basic Information

Formula
Na2Tl3In
Alex-ID
agm017015305
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
172.92
ų
Cell a
6.3486
Å
Cell b
6.3486
Å
Cell c
6.7214
Å
α angle
59.85
°
β angle
120.15
°
γ angle
129.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Tl3In
Na
2.00 · 33.3%
Tl
3.00 · 50.0%
In
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
-0.0688
eV/atom
Corrected total energy
-12.9192
eV
Raw total energy
-12.9192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0210
eV
DOS at Fermi level
2.8064
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1900_spg8

Decomposition

NaIn2 NaTl2

Computed at

2025-04-14 03:54:09

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: agm017015305).

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 agm017015305
data_agm017015305
_cell_length_a     6.34856
_cell_length_b     6.34856
_cell_length_c     6.72140
_cell_angle_alpha  59.85156
_cell_angle_beta   120.14844
_cell_angle_gamma  129.92031
_cell_volume       172.91935
_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 0.50127 0.49873 0.25025 1.00000
  Na2 Na 0.49846 0.50154 0.74915 1.00000
  Tl1 Tl 0.84253 0.15747 0.34346 1.00000
  Tl2 Tl 0.82753 0.17247 0.83082 1.00000
  Tl3 Tl 0.16363 0.83637 0.16157 1.00000
  In1 In 0.16661 0.83339 0.66476 1.00000
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