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Ba2TlH7

Alexandria ALEX

Alex-ID: agm006204275 · Space group: R-3m (#166)

Basic Information

Formula
Ba2TlH7
Alex-ID
agm006204275
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
209.80
ų
Cell a
5.6796
Å
Cell b
5.6796
Å
Cell c
8.1889
Å
α angle
110.16
°
β angle
69.78
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2TlH7
H
7.00 · 70.0%
Tl
1.00 · 10.0%
Ba
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2703
eV/atom
Formation energy
-0.1042
eV/atom
Corrected total energy
-29.9324
eV
Raw total energy
-29.9324
eV

Electronic Structure

Indirect band gap
1.2051
eV
Direct band gap
1.7504
eV
DOS at Fermi level
-0.0054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

TlH3 BaH2

Computed at

2023-10-18 04:31:36

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: agm006204275).

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 agm006204275
data_agm006204275
_cell_length_a     5.67960
_cell_length_b     5.67958
_cell_length_c     8.18893
_cell_angle_alpha  110.16456
_cell_angle_beta   69.78102
_cell_angle_gamma  120.00313
_cell_volume       209.80499
_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
  H1 H 0.09953 0.74898 0.13794 1.00000
  H2 H 0.84701 0.96259 0.85568 1.00000
  H3 H 0.36667 0.48223 0.85561 1.00000
  H4 H 0.09938 0.22941 0.13812 1.00000
  H5 H 0.47322 0.85549 0.49679 1.00000
  H6 H 0.57982 0.22934 0.13806 1.00000
  H7 H 0.84712 0.48218 0.85556 1.00000
  Tl1 Tl 0.97319 0.35574 0.99685 1.00000
  Ba1 Ba 0.36553 0.96384 0.81967 1.00000
  Ba2 Ba 0.58090 0.74759 0.17389 1.00000
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