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TlAg2H7

Alexandria ALEX

Alex-ID: agm006200328 · Space group: Pm (#6)

Basic Information

Formula
TlAg2H7
Alex-ID
agm006200328
Elements
3
Sites
10
Space group
Pm (#6)
Crystal system
monoclinic
Volume
127.83
ų
Cell a
6.4151
Å
Cell b
8.4444
Å
Cell c
3.1583
Å
α angle
112.03
°
β angle
60.71
°
γ angle
82.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlAg2H7
H
7.00 · 70.0%
Tl
1.00 · 10.0%
Ag
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1222
eV/atom
Formation energy
0.0990
eV/atom
Corrected total energy
-29.7566
eV
Raw total energy
-29.7566
eV

Electronic Structure

Indirect band gap
1.2347
eV
Direct band gap
1.9604
eV
DOS at Fermi level
-0.0018
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1082_spg6

Decomposition

TlH4 H2 Ag

Computed at

2024-02-01 06:40:49

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: agm006200328).

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 agm006200328
data_agm006200328
_cell_length_a     6.41513
_cell_length_b     8.44438
_cell_length_c     3.15832
_cell_angle_alpha  112.03201
_cell_angle_beta   60.70889
_cell_angle_gamma  82.80321
_cell_volume       127.83230
_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 0.04151 0.80666 0.68156 1.00000
  H2 H 0.16889 0.82021 0.56664 1.00000
  H3 H 0.22297 0.47015 0.65721 1.00000
  H4 H 0.24242 0.16312 0.83267 1.00000
  H5 H 0.67009 0.81904 0.56229 1.00000
  H6 H 0.27723 0.54462 0.68873 1.00000
  H7 H 0.74442 0.45065 0.62036 1.00000
  Tl1 Tl 0.79758 0.23708 0.85462 1.00000
  Ag1 Ag 0.39684 0.05236 0.06841 1.00000
  Ag2 Ag 0.67045 0.69351 0.93567 1.00000
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