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Na2Tl3

Alexandria ALEX

Alex-ID: agm005529751 · Space group: Cmce (#64)

Basic Information

Formula
Na2Tl3
Alex-ID
agm005529751
Elements
2
Sites
10
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
316.49
ų
Cell a
6.5580
Å
Cell b
6.3017
Å
Cell c
8.9678
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Tl3
Na
4.00 · 40.0%
Tl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0750
eV/atom
Formation energy
-0.0390
eV/atom
Corrected total energy
-19.8638
eV
Raw total energy
-19.8638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
4.9403
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_781_spg64

Decomposition

NaTl2 NaTl

Computed at

2023-05-27 04:58:01.516536

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: agm005529751).

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 agm005529751
data_agm005529751
_cell_length_a     6.55801
_cell_length_b     6.30174
_cell_length_c     8.96783
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.35459
_cell_volume       316.48991
_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 0.12807 0.25614 0.60038 1.00000
  Na2 Na 0.87193 0.74386 0.39962 1.00000
  Na3 Na 0.37193 0.74386 0.10038 1.00000
  Na4 Na 0.62807 0.25614 0.89962 1.00000
  Tl1 Tl 0.50000 0.00000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Tl3 Tl 0.60618 0.71236 0.75000 1.00000
  Tl4 Tl 0.89382 0.28764 0.25000 1.00000
  Tl5 Tl 0.10618 0.71236 0.75000 1.00000
  Tl6 Tl 0.39382 0.28764 0.25000 1.00000
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