Navigation

HEAS Data Platform · Materials Science Database

Ba(NaTl4)2

Alexandria ALEX

Alex-ID: agm005932905 · Space group: C2/m (#12)

Basic Information

Formula
Ba(NaTl4)2
Alex-ID
agm005932905
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
350.09
ų
Cell a
6.3147
Å
Cell b
6.3564
Å
Cell c
9.2866
Å
α angle
110.01
°
β angle
88.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(NaTl4)2
Ba
1.00 · 9.1%
Na
2.00 · 18.2%
Tl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0668
eV/atom
Formation energy
-0.1027
eV/atom
Corrected total energy
-24.6202
eV
Raw total energy
-24.6202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0693
eV
DOS at Fermi level
6.7055
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_654_spg12

Decomposition

Ba3Tl11 NaTl2 Tl

Computed at

2023-09-27 10:36:58

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: agm005932905).

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 agm005932905
data_agm005932905
_cell_length_a     6.31474
_cell_length_b     6.35639
_cell_length_c     9.28661
_cell_angle_alpha  110.01304
_cell_angle_beta   88.41785
_cell_angle_gamma  90.00001
_cell_volume       350.09441
_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 0.00000 0.00000 0.00000 1.00000
  Na1 Na 0.34002 0.75269 0.50537 1.00000
  Na2 Na 0.65998 0.24731 0.49463 1.00000
  Tl1 Tl 0.51414 0.34674 0.18550 1.00000
  Tl2 Tl 0.48586 0.16125 0.81450 1.00000
  Tl3 Tl 0.85334 0.79073 0.58147 1.00000
  Tl4 Tl 0.14666 0.20927 0.41853 1.00000
  Tl5 Tl 0.51414 0.83875 0.18550 1.00000
  Tl6 Tl 0.48586 0.65326 0.81450 1.00000
  Tl7 Tl 0.00784 0.60647 0.21294 1.00000
  Tl8 Tl 0.99216 0.39353 0.78706 1.00000
Get direct link