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Na2Tl7Bi3

Alexandria ALEX

Alex-ID: agm025901966 · Space group: P-1 (#2)

Basic Information

Formula
Na2Tl7Bi3
Alex-ID
agm025901966
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
385.46
ų
Cell a
6.4052
Å
Cell b
6.6804
Å
Cell c
9.1792
Å
α angle
95.28
°
β angle
99.65
°
γ angle
90.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Tl7Bi3
Na
2.00 · 16.7%
Tl
7.00 · 58.3%
Bi
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0603
eV/atom
Formation energy
-0.0674
eV/atom
Corrected total energy
-31.6535
eV
Raw total energy
-31.6535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0409
eV
DOS at Fermi level
4.6017
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_811_spg2

Decomposition

Tl5Bi NaTl2Bi Tl2Bi

Computed at

2025-05-17 03:15:03

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: agm025901966).

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 agm025901966
data_agm025901966
_cell_length_a     6.40523
_cell_length_b     6.68037
_cell_length_c     9.17919
_cell_angle_alpha  95.28186
_cell_angle_beta   99.65332
_cell_angle_gamma  90.43512
_cell_volume       385.45933
_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 0.43430 0.24386 0.17361 1.00000
  Na2 Na 0.56570 0.75614 0.82639 1.00000
  Tl1 Tl 0.50000 0.00000 0.50000 1.00000
  Tl2 Tl 0.94369 0.07689 0.33992 1.00000
  Tl3 Tl 0.88612 0.53765 0.15611 1.00000
  Tl4 Tl 0.39153 0.73959 0.18524 1.00000
  Tl5 Tl 0.05631 0.92311 0.66008 1.00000
  Tl6 Tl 0.60847 0.26041 0.81476 1.00000
  Tl7 Tl 0.11388 0.46235 0.84389 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.24991 0.50591 0.47985 1.00000
  Bi3 Bi 0.75009 0.49409 0.52015 1.00000
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