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Na2Tl3Bi4

Alexandria ALEX

Alex-ID: agm005655151 · Space group: C2/m (#12)

Basic Information

Formula
Na2Tl3Bi4
Alex-ID
agm005655151
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.78
ų
Cell a
4.4915
Å
Cell b
6.1799
Å
Cell c
11.3593
Å
α angle
76.90
°
β angle
78.60
°
γ angle
68.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Tl3Bi4
Na
2.00 · 22.2%
Tl
3.00 · 33.3%
Bi
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0281
eV/atom
Formation energy
-0.1305
eV/atom
Corrected total energy
-26.4351
eV
Raw total energy
-26.4351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6377
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_298_spg12

Decomposition

Tl2Bi Bi NaBi

Computed at

2023-06-27 10:57:55.828435

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: agm005655151).

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 agm005655151
data_agm005655151
_cell_length_a     4.49149
_cell_length_b     6.17994
_cell_length_c     11.35931
_cell_angle_alpha  76.90147
_cell_angle_beta   78.59747
_cell_angle_gamma  68.69132
_cell_volume       283.78299
_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 0.34095 0.09900 0.21910 1.00000
  Na2 Na 0.65905 0.90100 0.78090 1.00000
  Tl1 Tl 0.33865 0.76852 0.55418 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Tl3 Tl 0.66135 0.23148 0.44582 1.00000
  Bi1 Bi 0.66741 0.54829 0.11688 1.00000
  Bi2 Bi 0.97766 0.35685 0.68784 1.00000
  Bi3 Bi 0.02234 0.64315 0.31216 1.00000
  Bi4 Bi 0.33259 0.45171 0.88312 1.00000
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