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Ba6NaTl2

Alexandria ALEX

Alex-ID: agm005704013 · Space group: Immm (#71)

Basic Information

Formula
Ba6NaTl2
Alex-ID
agm005704013
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
933.64
ų
Cell a
10.7306
Å
Cell b
10.7306
Å
Cell c
10.7306
Å
α angle
101.51
°
β angle
110.18
°
γ angle
117.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6NaTl2
Ba
12.00 · 66.7%
Na
2.00 · 11.1%
Tl
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-0.1810
eV/atom
Corrected total energy
-38.4343
eV
Raw total energy
-38.4343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
22.3105
Total magnetisation
-0.0065
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Ba4Tl Ba2NaTl

Computed at

2023-07-08 20:08:09.969207

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: agm005704013).

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 agm005704013
data_agm005704013
_cell_length_a     10.73059
_cell_length_b     10.73059
_cell_length_c     10.73059
_cell_angle_alpha  101.50785
_cell_angle_beta   110.17524
_cell_angle_gamma  117.10388
_cell_volume       933.63968
_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 0.47815 0.29545 0.18269 1.00000
  Ba2 Ba 0.52185 0.70455 0.81731 1.00000
  Ba3 Ba 0.88724 0.70455 0.18269 1.00000
  Ba4 Ba 0.11276 0.29545 0.81731 1.00000
  Ba5 Ba 0.21050 0.76910 0.97960 1.00000
  Ba6 Ba 0.78950 0.23090 0.02040 1.00000
  Ba7 Ba 0.78950 0.76910 0.55860 1.00000
  Ba8 Ba 0.21050 0.23090 0.44140 1.00000
  Ba9 Ba 0.30908 0.97612 0.66704 1.00000
  Ba10 Ba 0.69092 0.02388 0.33296 1.00000
  Ba11 Ba 0.69092 0.35795 0.66704 1.00000
  Ba12 Ba 0.30908 0.64205 0.33296 1.00000
  Na1 Na 0.00000 0.50000 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.50000 0.37399 0.87399 1.00000
  Tl2 Tl 0.50000 0.62601 0.12601 1.00000
  Tl3 Tl 0.34434 0.00000 0.34434 1.00000
  Tl4 Tl 0.65566 1.00000 0.65566 1.00000
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