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TlAgH6

Alexandria ALEX

Alex-ID: agm079474385 · Space group: P1 (#1)

Basic Information

Formula
TlAgH6
Alex-ID
agm079474385
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
104.01
ų
Cell a
4.4466
Å
Cell b
5.8070
Å
Cell c
5.2337
Å
α angle
61.70
°
β angle
64.76
°
γ angle
65.99
°

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
0.1415
eV/atom
Formation energy
0.1125
eV/atom
Corrected total energy
-23.7561
eV
Raw total energy
-23.7561
eV

Electronic Structure

Indirect band gap
0.9459
eV
Direct band gap
2.3379
eV
DOS at Fermi level
-0.0021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_4_spg166

Decomposition

TlH4 H2 Ag

Computed at

2025-06-25 17:07:23

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: agm079474385).

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 agm079474385
data_agm079474385
_cell_length_a     4.44657
_cell_length_b     5.80697
_cell_length_c     5.23369
_cell_angle_alpha  61.69947
_cell_angle_beta   64.76406
_cell_angle_gamma  65.98795
_cell_volume       104.01126
_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 0.63197 0.81165 0.69690 1.00000
  Ag1 Ag 0.21400 0.29665 0.04590 1.00000
  H1 H 0.08449 0.63333 0.98310 1.00000
  H2 H 0.97474 0.22282 0.57437 1.00000
  H3 H 0.41336 0.44232 0.50070 1.00000
  H4 H 0.90288 0.19033 0.74592 1.00000
  H5 H 0.43648 0.44192 0.34792 1.00000
  H6 H 0.34208 0.96098 0.10519 1.00000
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