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Na2Tl7Sb2

Alexandria ALEX

Alex-ID: agm005570095 · Space group: C2/m (#12)

Basic Information

Formula
Na2Tl7Sb2
Alex-ID
agm005570095
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
343.74
ų
Cell a
7.7833
Å
Cell b
6.7855
Å
Cell c
6.7855
Å
α angle
95.06
°
β angle
100.49
°
γ angle
100.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Tl7Sb2
Na
2.00 · 18.2%
Tl
7.00 · 63.6%
Sb
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0499
eV/atom
Formation energy
-0.0729
eV/atom
Corrected total energy
-28.2486
eV
Raw total energy
-28.2486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9523
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_231_spg12

Decomposition

Na2TlSb Tl5Sb Tl

Computed at

2023-06-04 19:11:51.126198

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: agm005570095).

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 agm005570095
data_agm005570095
_cell_length_a     7.78331
_cell_length_b     6.78545
_cell_length_c     6.78545
_cell_angle_alpha  95.06123
_cell_angle_beta   100.48912
_cell_angle_gamma  100.48910
_cell_volume       343.74454
_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 0.47279 0.19933 0.19933 1.00000
  Na2 Na 0.52721 0.80067 0.80067 1.00000
  Tl1 Tl 0.19128 0.90797 0.47038 1.00000
  Tl2 Tl 0.80872 0.52962 0.09203 1.00000
  Tl3 Tl 0.80872 0.09203 0.52962 1.00000
  Tl4 Tl 0.19128 0.47038 0.90797 1.00000
  Tl5 Tl 0.00000 0.00000 0.00000 1.00000
  Tl6 Tl 0.81487 0.58927 0.58927 1.00000
  Tl7 Tl 0.18513 0.41073 0.41073 1.00000
  Sb1 Sb 0.50000 0.26643 0.73357 1.00000
  Sb2 Sb 0.50000 0.73357 0.26643 1.00000
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