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Tl3AgH6

Alexandria ALEX

Alex-ID: agm079281069 · Space group: Cm (#8)

Basic Information

Formula
Tl3AgH6
Alex-ID
agm079281069
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
197.58
ų
Cell a
6.4237
Å
Cell b
6.4237
Å
Cell c
5.6373
Å
α angle
95.65
°
β angle
84.35
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3AgH6
Tl
3.00 · 30.0%
Ag
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2671
eV/atom
Formation energy
0.2223
eV/atom
Corrected total energy
-27.1651
eV
Raw total energy
-27.1651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1321
eV
DOS at Fermi level
0.6700
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_1_spg69

Decomposition

Tl Ag TlH3

Computed at

2025-06-13 13:55:18

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: agm079281069).

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 agm079281069
data_agm079281069
_cell_length_a     6.42368
_cell_length_b     6.42368
_cell_length_c     5.63730
_cell_angle_alpha  95.64521
_cell_angle_beta   84.35479
_cell_angle_gamma  60.02934
_cell_volume       197.57577
_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 0.19347 0.28458 0.66711 1.00000
  Tl2 Tl 0.16513 0.83487 0.18968 1.00000
  Tl3 Tl 0.71542 0.80653 0.66711 1.00000
  Ag1 Ag 0.61036 0.38964 0.42273 1.00000
  H1 H 0.49977 0.72076 0.42254 1.00000
  H2 H 0.70687 0.06694 0.42826 1.00000
  H3 H 0.69947 0.30053 0.99284 1.00000
  H4 H 0.69941 0.30059 0.85753 1.00000
  H5 H 0.27924 0.50023 0.42254 1.00000
  H6 H 0.93306 0.29313 0.42826 1.00000
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