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Ba3Tl2H

Alexandria ALEX

Alex-ID: agm003418253 · Space group: C2/c (#15)

Basic Information

Formula
Ba3Tl2H
Alex-ID
agm003418253
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
440.21
ų
Cell a
8.0463
Å
Cell b
8.4910
Å
Cell c
7.7766
Å
α angle
102.37
°
β angle
121.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Tl2H
Ba
6.00 · 50.0%
Tl
4.00 · 33.3%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0942
eV/atom
Formation energy
-0.3328
eV/atom
Corrected total energy
-31.4746
eV
Raw total energy
-31.4746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6235
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_918_spg15

Decomposition

Ba2Tl BaTl BaH2

Computed at

2022-02-13 08:30:02.504735

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: agm003418253).

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 agm003418253
data_agm003418253
_cell_length_a     8.04627
_cell_length_b     8.49105
_cell_length_c     7.77657
_cell_angle_alpha  102.36724
_cell_angle_beta   121.15403
_cell_angle_gamma  90.00000
_cell_volume       440.21007
_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 0.41719 0.25000 0.00000 1.00000
  Ba2 Ba 0.58281 0.75000 1.00000 1.00000
  Ba3 Ba 0.21801 0.97496 0.25393 1.00000
  Ba4 Ba 0.96409 0.52504 0.74607 1.00000
  Ba5 Ba 0.03591 0.47496 0.25393 1.00000
  Ba6 Ba 0.78199 0.02504 0.74607 1.00000
  Tl1 Tl 0.50199 0.63493 0.37881 1.00000
  Tl2 Tl 0.87682 0.13493 0.37881 1.00000
  Tl3 Tl 0.12318 0.86507 0.62119 1.00000
  Tl4 Tl 0.49801 0.36507 0.62119 1.00000
  H1 H 0.91302 0.75000 0.00000 1.00000
  H2 H 0.08698 0.25000 1.00000 1.00000
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