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Na3TlIn2

Alexandria ALEX

Alex-ID: agm034757025 · Space group: Cmmm (#65)

Basic Information

Formula
Na3TlIn2
Alex-ID
agm034757025
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
330.00
ų
Cell a
7.6458
Å
Cell b
7.6458
Å
Cell c
9.9456
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3TlIn2
Na
6.00 · 50.0%
Tl
2.00 · 16.7%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
-0.0835
eV/atom
Corrected total energy
-24.7277
eV
Raw total energy
-24.7277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
4.9225
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2512_spg10

Decomposition

NaTl NaIn

Computed at

2025-04-14 04:07:46

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: agm034757025).

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 agm034757025
data_agm034757025
_cell_length_a     7.64583
_cell_length_b     7.64583
_cell_length_c     9.94560
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.41736
_cell_volume       330.00327
_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 0.33311 0.66689 0.74968 1.00000
  Na2 Na 0.00000 0.00000 0.25422 1.00000
  Na3 Na 0.66689 0.33311 0.25032 1.00000
  Na4 Na 0.33311 0.66689 0.25032 1.00000
  Na5 Na 0.66689 0.33311 0.74968 1.00000
  Na6 Na 0.00000 0.00000 0.74578 1.00000
  Tl1 Tl 0.83991 0.16009 0.00000 1.00000
  Tl2 Tl 0.16009 0.83991 0.00000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.50000 0.50000 0.50000 1.00000
  In3 In 0.83253 0.16747 0.50000 1.00000
  In4 In 0.16747 0.83253 0.50000 1.00000
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