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Ba8Na4Tl

Alexandria ALEX

Alex-ID: agm097654409 · Space group: Pm (#6)

Basic Information

Formula
Ba8Na4Tl
Alex-ID
agm097654409
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
702.05
ų
Cell a
4.6706
Å
Cell b
13.9620
Å
Cell c
13.0437
Å
α angle
55.63
°
β angle
89.97
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8Na4Tl
Ba
8.00 · 61.5%
Na
4.00 · 30.8%
Tl
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0821
eV/atom
Formation energy
-0.0025
eV/atom
Corrected total energy
-23.0566
eV
Raw total energy
-23.0566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8578
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1756_spg8

Decomposition

BaNa Ba2NaTl Ba

Computed at

2025-06-16 23:13:26

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: agm097654409).

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 agm097654409
data_agm097654409
_cell_length_a     4.67056
_cell_length_b     13.96196
_cell_length_c     13.04368
_cell_angle_alpha  55.62738
_cell_angle_beta   89.97344
_cell_angle_gamma  90.01938
_cell_volume       702.05422
_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 0.69244 0.14071 0.23971 1.00000
  Ba2 Ba 0.69265 0.68612 0.19160 1.00000
  Ba3 Ba 0.69321 0.68351 0.61223 1.00000
  Ba4 Ba 0.69178 0.18076 0.66231 1.00000
  Ba5 Ba 0.19238 0.88468 0.27064 1.00000
  Ba6 Ba 0.19289 0.37887 0.28582 1.00000
  Ba7 Ba 0.19270 0.31041 0.87696 1.00000
  Ba8 Ba 0.19483 0.73083 0.87655 1.00000
  Na1 Na 0.19110 0.96405 0.93715 1.00000
  Na2 Na 0.69297 0.47160 0.99431 1.00000
  Na3 Na 0.19116 0.50425 0.50161 1.00000
  Na4 Na 0.19028 0.99741 0.53581 1.00000
  Tl1 Tl 0.69161 0.06680 0.01529 1.00000
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