Navigation

HEAS Data Platform · Materials Science Database

NaTl3Sb

Alexandria ALEX

Alex-ID: agm005757100 · Space group: P2_1/m (#11)

Basic Information

Formula
NaTl3Sb
Alex-ID
agm005757100
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
301.86
ų
Cell a
8.3774
Å
Cell b
6.8296
Å
Cell c
5.4882
Å
α angle
90.00
°
β angle
74.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTl3Sb
Na
2.00 · 20.0%
Tl
6.00 · 60.0%
Sb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-0.1064
eV/atom
Corrected total energy
-26.1446
eV
Raw total energy
-26.1446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4879_spg12

Decomposition

Na2TlSb Tl5Sb

Computed at

2023-07-04 20:09:14.933124

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: agm005757100).

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 agm005757100
data_agm005757100
_cell_length_a     8.37738
_cell_length_b     6.82960
_cell_length_c     5.48819
_cell_angle_alpha  89.99998
_cell_angle_beta   74.01715
_cell_angle_gamma  90.00000
_cell_volume       301.86423
_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 0.60087 0.25000 0.68664 1.00000
  Na2 Na 0.39913 0.75000 0.31336 1.00000
  Tl1 Tl 0.77309 0.00128 0.10711 1.00000
  Tl2 Tl 0.22691 0.99872 0.89289 1.00000
  Tl3 Tl 0.77309 0.49872 0.10711 1.00000
  Tl4 Tl 0.22691 0.50128 0.89289 1.00000
  Tl5 Tl 0.01069 0.25000 0.51933 1.00000
  Tl6 Tl 0.98931 0.75000 0.48067 1.00000
  Sb1 Sb 0.39106 0.25000 0.28246 1.00000
  Sb2 Sb 0.60894 0.75000 0.71754 1.00000
Get direct link