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BaNa7Tl5

Alexandria ALEX

Alex-ID: agm003679986 · Space group: Imm2 (#44)

Basic Information

Formula
BaNa7Tl5
Alex-ID
agm003679986
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
416.63
ų
Cell a
6.5988
Å
Cell b
8.6037
Å
Cell c
8.6037
Å
α angle
81.80
°
β angle
67.45
°
γ angle
67.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNa7Tl5
Ba
1.00 · 7.7%
Na
7.00 · 53.8%
Tl
5.00 · 38.5%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
-0.1325
eV/atom
Corrected total energy
-24.7103
eV
Raw total energy
-24.7103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
5.3238
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_45_spg44

Decomposition

Na5Tl2 Na2Tl BaTl2

Computed at

2022-04-10 07:13:34.633384

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: agm003679986).

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 agm003679986
data_agm003679986
_cell_length_a     6.59879
_cell_length_b     8.60370
_cell_length_c     8.60370
_cell_angle_alpha  81.80467
_cell_angle_beta   67.45022
_cell_angle_gamma  67.45022
_cell_volume       416.62596
_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
  Ba1 Ba 0.02141 0.97859 0.97859 1.00000
  Na1 Na 0.66596 0.33404 0.33404 1.00000
  Na2 Na 0.35089 0.64911 0.64911 1.00000
  Na3 Na 0.98844 0.36141 0.66172 1.00000
  Na4 Na 0.98844 0.66172 0.36141 1.00000
  Na5 Na 0.28164 0.21836 0.21836 1.00000
  Na6 Na 0.50238 0.78278 0.21246 1.00000
  Na7 Na 0.50238 0.21246 0.78278 1.00000
  Tl1 Tl 0.49185 0.00136 0.50258 1.00000
  Tl2 Tl 0.00422 0.00136 0.50258 1.00000
  Tl3 Tl 0.49185 0.50258 0.00136 1.00000
  Tl4 Tl 0.00422 0.50258 0.00136 1.00000
  Tl5 Tl 0.70634 0.79366 0.79366 1.00000
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