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Na3(Tl2Sb)2

Alexandria ALEX

Alex-ID: agm005666334 · Space group: P-1 (#2)

Basic Information

Formula
Na3(Tl2Sb)2
Alex-ID
agm005666334
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
271.48
ų
Cell a
6.1367
Å
Cell b
5.9721
Å
Cell c
9.3057
Å
α angle
75.10
°
β angle
85.65
°
γ angle
55.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(Tl2Sb)2
Na
3.00 · 33.3%
Tl
4.00 · 44.4%
Sb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0428
eV/atom
Formation energy
-0.1733
eV/atom
Corrected total energy
-23.2268
eV
Raw total energy
-23.2268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1572
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1188_spg2

Decomposition

Na2TlSb Tl5Sb

Computed at

2023-06-27 11:40:36.786631

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: agm005666334).

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 agm005666334
data_agm005666334
_cell_length_a     6.13670
_cell_length_b     5.97208
_cell_length_c     9.30565
_cell_angle_alpha  75.09726
_cell_angle_beta   85.64861
_cell_angle_gamma  55.77258
_cell_volume       271.48080
_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 0.66144 0.11754 0.62642 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Na3 Na 0.33856 0.88246 0.37358 1.00000
  Tl1 Tl 0.32072 0.31058 0.02129 1.00000
  Tl2 Tl 0.00177 0.41303 0.68301 1.00000
  Tl3 Tl 0.99823 0.58697 0.31699 1.00000
  Tl4 Tl 0.67928 0.68942 0.97871 1.00000
  Sb1 Sb 0.67318 0.27938 0.27269 1.00000
  Sb2 Sb 0.32682 0.72062 0.72731 1.00000
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