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TlAgH6

Alexandria ALEX

Alex-ID: agm079416633 · Space group: P1 (#1)

Basic Information

Formula
TlAgH6
Alex-ID
agm079416633
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
94.27
ų
Cell a
5.8869
Å
Cell b
5.7547
Å
Cell c
6.5833
Å
α angle
59.56
°
β angle
59.17
°
γ angle
29.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlAgH6
Tl
1.00 · 12.5%
Ag
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0860
eV/atom
Formation energy
0.0570
eV/atom
Corrected total energy
-24.1997
eV
Raw total energy
-24.1997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1367
eV
DOS at Fermi level
0.5814
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_330_spg2

Decomposition

TlH4 H2 Ag

Computed at

2025-06-26 20:44:32

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: agm079416633).

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 agm079416633
data_agm079416633
_cell_length_a     5.88691
_cell_length_b     5.75466
_cell_length_c     6.58334
_cell_angle_alpha  59.56086
_cell_angle_beta   59.16755
_cell_angle_gamma  29.83620
_cell_volume       94.26825
_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
  Tl1 Tl 0.12660 0.48708 0.27971 1.00000
  Ag1 Ag 0.82355 0.26773 0.28316 1.00000
  H1 H 0.69070 0.05562 0.85391 1.00000
  H2 H 0.08034 0.44192 0.72436 1.00000
  H3 H 0.39065 0.75682 0.70698 1.00000
  H4 H 0.01922 0.38761 0.85639 1.00000
  H5 H 0.38392 0.74949 0.82763 1.00000
  H6 H 0.73502 0.10372 0.71786 1.00000
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