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Na2Tl4Bi3

Alexandria ALEX

Alex-ID: agm005667741 · Space group: P-3m1 (#164)

Basic Information

Formula
Na2Tl4Bi3
Alex-ID
agm005667741
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
276.89
ų
Cell a
5.5466
Å
Cell b
5.5466
Å
Cell c
10.3933
Å
α angle
90.01
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Tl4Bi3
Na
2.00 · 22.2%
Tl
4.00 · 44.4%
Bi
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-0.1375
eV/atom
Corrected total energy
-24.9834
eV
Raw total energy
-24.9834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6273
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_138_spg12

Decomposition

NaTl2Bi Tl2Bi NaBi

Computed at

2023-06-27 10:53:12.925266

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: agm005667741).

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 agm005667741
data_agm005667741
_cell_length_a     5.54658
_cell_length_b     5.54655
_cell_length_c     10.39329
_cell_angle_alpha  90.00700
_cell_angle_beta   90.00411
_cell_angle_gamma  59.99521
_cell_volume       276.89246
_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 0.33325 0.33348 0.76606 1.00000
  Na2 Na 0.66675 0.66652 0.23394 1.00000
  Tl1 Tl 0.66666 0.66668 0.89773 1.00000
  Tl2 Tl 0.00003 0.99996 0.32752 1.00000
  Tl3 Tl 0.99997 0.00004 0.67248 1.00000
  Tl4 Tl 0.33334 0.33332 0.10227 1.00000
  Bi1 Bi 0.33335 0.33332 0.42844 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
  Bi3 Bi 0.66665 0.66668 0.57156 1.00000
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