Navigation

HEAS Data Platform · Materials Science Database

Th(AgH3)2

Alexandria ALEX

Alex-ID: agm097299356 · Space group: Pm (#6)

Basic Information

Formula
Th(AgH3)2
Alex-ID
agm097299356
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
107.71
ų
Cell a
3.8704
Å
Cell b
3.9186
Å
Cell c
7.1019
Å
α angle
90.00
°
β angle
90.14
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(AgH3)2
Th
1.00 · 11.1%
Ag
2.00 · 22.2%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2326
eV/atom
Formation energy
-0.0726
eV/atom
Corrected total energy
-33.2165
eV
Raw total energy
-33.2165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0255
eV
DOS at Fermi level
0.4822
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_17_spg2

Decomposition

Th4H15 H2 Ag

Computed at

2025-04-06 23:22:51

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: agm097299356).

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 agm097299356
data_agm097299356
_cell_length_a     3.87040
_cell_length_b     3.91862
_cell_length_c     7.10191
_cell_angle_alpha  89.99511
_cell_angle_beta   90.13830
_cell_angle_gamma  89.96850
_cell_volume       107.71164
_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
  Th1 Th 0.61472 0.55531 0.16013 1.00000
  Ag1 Ag 0.11561 0.05498 0.87472 1.00000
  Ag2 Ag 0.61659 0.05547 0.56439 1.00000
  H1 H 0.11485 0.55495 0.95510 1.00000
  H2 H 0.61672 0.55549 0.52032 1.00000
  H3 H 0.11582 0.55742 0.30241 1.00000
  H4 H 0.11327 0.05591 0.60794 1.00000
  H5 H 0.57547 0.05522 0.29867 1.00000
  H6 H 0.61696 0.05526 0.96632 1.00000
Get direct link