Navigation

HEAS Data Platform · Materials Science Database

Na3Tl8Bi3

Alexandria ALEX

Alex-ID: agm008508444 · Space group: P-1 (#2)

Basic Information

Formula
Na3Tl8Bi3
Alex-ID
agm008508444
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
456.82
ų
Cell a
4.6491
Å
Cell b
8.9750
Å
Cell c
11.5606
Å
α angle
91.29
°
β angle
100.09
°
γ angle
105.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Tl8Bi3
Na
3.00 · 21.4%
Tl
8.00 · 57.1%
Bi
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0837
eV/atom
Formation energy
-0.0646
eV/atom
Corrected total energy
-35.4345
eV
Raw total energy
-35.4345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
5.9234
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_85_spg12

Decomposition

NaTl2Bi Tl

Computed at

2024-07-10 23:22:41.045077

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: agm008508444).

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 agm008508444
data_agm008508444
_cell_length_a     4.64907
_cell_length_b     8.97499
_cell_length_c     11.56063
_cell_angle_alpha  91.28517
_cell_angle_beta   100.09013
_cell_angle_gamma  105.32430
_cell_volume       456.82431
_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 0.50000 0.50000 0.50000 1.00000
  Na2 Na 0.41142 0.05998 0.77464 1.00000
  Na3 Na 0.58858 0.94002 0.22536 1.00000
  Tl1 Tl 0.38192 0.53613 0.18758 1.00000
  Tl2 Tl 0.61808 0.46387 0.81242 1.00000
  Tl3 Tl 0.28111 0.11321 0.44012 1.00000
  Tl4 Tl 0.71889 0.88679 0.55988 1.00000
  Tl5 Tl 0.15715 0.67256 0.67116 1.00000
  Tl6 Tl 0.84285 0.32744 0.32884 1.00000
  Tl7 Tl 0.34894 0.74354 0.95723 1.00000
  Tl8 Tl 0.65106 0.25646 0.04277 1.00000
  Bi1 Bi 0.95371 0.28612 0.63214 1.00000
  Bi2 Bi 0.04629 0.71388 0.36786 1.00000
  Bi3 Bi 0.00000 0.00000 0.00000 1.00000
Get direct link