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Na3TlBi3

Alexandria ALEX

Alex-ID: agm003543151 · Space group: P6_3/m (#176)

Basic Information

Formula
Na3TlBi3
Alex-ID
agm003543151
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
420.87
ų
Cell a
5.7038
Å
Cell b
9.2213
Å
Cell c
9.2226
Å
α angle
119.82
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3TlBi3
Na
6.00 · 42.9%
Tl
2.00 · 14.3%
Bi
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1319
eV/atom
Formation energy
-0.1354
eV/atom
Corrected total energy
-37.8287
eV
Raw total energy
-37.8287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
7.2328
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_333_spg194

Decomposition

NaTl2Bi NaBi

Computed at

2022-04-03 04:04:43.321613

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: agm003543151).

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 agm003543151
data_agm003543151
_cell_length_a     5.70383
_cell_length_b     9.22133
_cell_length_c     9.22265
_cell_angle_alpha  119.81613
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       420.86990
_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 0.25000 0.53348 0.62481 1.00000
  Na2 Na 0.25000 0.09155 0.46663 1.00000
  Na3 Na 0.25000 0.37569 0.90916 1.00000
  Na4 Na 0.75000 0.46652 0.37519 1.00000
  Na5 Na 0.75000 0.90845 0.53337 1.00000
  Na6 Na 0.75000 0.62431 0.09084 1.00000
  Tl1 Tl 0.75000 0.33247 0.66569 1.00000
  Tl2 Tl 0.25000 0.66753 0.33431 1.00000
  Bi1 Bi 0.75000 0.75330 0.80669 1.00000
  Bi2 Bi 0.75000 0.05267 0.24426 1.00000
  Bi3 Bi 0.75000 0.19161 0.94648 1.00000
  Bi4 Bi 0.25000 0.24670 0.19331 1.00000
  Bi5 Bi 0.25000 0.94733 0.75574 1.00000
  Bi6 Bi 0.25000 0.80839 0.05352 1.00000
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