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Tl2Ag2H5

Alexandria ALEX

Alex-ID: agm007133074 · Space group: C2/m (#12)

Basic Information

Formula
Tl2Ag2H5
Alex-ID
agm007133074
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
252.65
ų
Cell a
8.3073
Å
Cell b
8.3073
Å
Cell c
5.9179
Å
α angle
72.70
°
β angle
72.70
°
γ angle
125.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Ag2H5
Tl
4.00 · 22.2%
Ag
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3228
eV/atom
Formation energy
0.2814
eV/atom
Corrected total energy
-48.2026
eV
Raw total energy
-48.2026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0463
eV
DOS at Fermi level
1.7637
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1008_spg46

Decomposition

Tl Ag TlH3

Computed at

2024-01-27 15:13:13.825242

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: agm007133074).

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 agm007133074
data_agm007133074
_cell_length_a     8.30733
_cell_length_b     8.30733
_cell_length_c     5.91794
_cell_angle_alpha  72.70188
_cell_angle_beta   72.70188
_cell_angle_gamma  125.53114
_cell_volume       252.64586
_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 0.89185 0.64341 0.98477 1.00000
  Tl2 Tl 0.10815 0.35659 0.01523 1.00000
  Tl3 Tl 0.35659 0.10815 0.01523 1.00000
  Tl4 Tl 0.64341 0.89185 0.98477 1.00000
  Ag1 Ag 0.00000 0.50000 0.50000 1.00000
  Ag2 Ag 0.50000 0.00000 0.50000 1.00000
  Ag3 Ag 0.71078 0.71078 0.56003 1.00000
  Ag4 Ag 0.28922 0.28922 0.43997 1.00000
  H1 H 0.25237 0.74763 0.50000 1.00000
  H2 H 0.73908 0.26092 0.00000 1.00000
  H3 H 0.26092 0.73908 0.00000 1.00000
  H4 H 0.74763 0.25237 0.50000 1.00000
  H5 H 0.88775 0.64446 0.49904 1.00000
  H6 H 0.11225 0.35554 0.50096 1.00000
  H7 H 0.35554 0.11225 0.50096 1.00000
  H8 H 0.64446 0.88775 0.49904 1.00000
  H9 H 0.50000 0.50000 0.50000 1.00000
  H10 H 0.50000 0.50000 0.00000 1.00000
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