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Ba4Na3Tl2

Alexandria ALEX

Alex-ID: agm005667747 · Space group: P-3m1 (#164)

Basic Information

Formula
Ba4Na3Tl2
Alex-ID
agm005667747
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
387.41
ų
Cell a
6.1654
Å
Cell b
6.1658
Å
Cell c
11.7674
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Na3Tl2
Ba
4.00 · 44.4%
Na
3.00 · 33.3%
Tl
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0520
eV/atom
Formation energy
-0.1654
eV/atom
Corrected total energy
-17.8693
eV
Raw total energy
-17.8693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9238
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_138_spg12

Decomposition

Ba2Na2Tl Ba2NaTl

Computed at

2023-06-27 10:54:38.116040

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: agm005667747).

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 agm005667747
data_agm005667747
_cell_length_a     6.16541
_cell_length_b     6.16577
_cell_length_c     11.76738
_cell_angle_alpha  89.99644
_cell_angle_beta   90.00001
_cell_angle_gamma  60.00235
_cell_volume       387.40909
_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 0.66670 0.66659 0.88547 1.00000
  Ba2 Ba 0.99999 0.00003 0.31476 1.00000
  Ba3 Ba 0.00001 0.99997 0.68524 1.00000
  Ba4 Ba 0.33330 0.33341 0.11453 1.00000
  Na1 Na 0.33333 0.33333 0.51079 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Na3 Na 0.66667 0.66667 0.48921 1.00000
  Tl1 Tl 0.33344 0.33310 0.79894 1.00000
  Tl2 Tl 0.66656 0.66690 0.20106 1.00000
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