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Ba4Tl8H

Alexandria ALEX

Alex-ID: agm097327971 · Space group: P6/mmm (#191)

Basic Information

Formula
Ba4Tl8H
Alex-ID
agm097327971
Elements
3
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
457.44
ų
Cell a
10.6876
Å
Cell b
10.6876
Å
Cell c
4.6242
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Tl8H
Ba
4.00 · 30.8%
Tl
8.00 · 61.5%
H
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1368
eV/atom
Formation energy
-0.2475
eV/atom
Corrected total energy
-33.0780
eV
Raw total energy
-33.0780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5563
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_791_spg191

Decomposition

BaTl3 BaTl2 BaH2

Computed at

2025-06-16 01:44:28

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: agm097327971).

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 agm097327971
data_agm097327971
_cell_length_a     10.68764
_cell_length_b     10.68764
_cell_length_c     4.62424
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       457.44088
_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
  Ba2 Ba 0.00000 0.50000 0.00000 1.00000
  Ba3 Ba 0.50000 0.00000 0.00000 1.00000
  Ba4 Ba 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.16747 0.33495 0.50000 1.00000
  Tl2 Tl 0.16747 0.83253 0.50000 1.00000
  Tl3 Tl 0.66667 0.33333 0.50000 1.00000
  Tl4 Tl 0.66505 0.83253 0.50000 1.00000
  Tl5 Tl 0.33495 0.16747 0.50000 1.00000
  Tl6 Tl 0.33333 0.66667 0.50000 1.00000
  Tl7 Tl 0.83253 0.16747 0.50000 1.00000
  Tl8 Tl 0.83253 0.66505 0.50000 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
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