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ThAg2H7

Alexandria ALEX

Alex-ID: agm006200550 · Space group: P-1 (#2)

Basic Information

Formula
ThAg2H7
Alex-ID
agm006200550
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
99.37
ų
Cell a
3.9997
Å
Cell b
4.5649
Å
Cell c
5.6942
Å
α angle
103.72
°
β angle
97.82
°
γ angle
94.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThAg2H7
Th
1.00 · 10.0%
Ag
2.00 · 20.0%
H
7.00 · 70.0%

Energy & Stability

Energy above hull
0.2106
eV/atom
Formation energy
-0.0641
eV/atom
Corrected total energy
-36.4436
eV
Raw total energy
-36.4436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2361
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_581_spg2

Decomposition

Th4H15 H2 Ag

Computed at

2025-06-11 21:23:48

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: agm006200550).

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 agm006200550
data_agm006200550
_cell_length_a     3.99969
_cell_length_b     4.56486
_cell_length_c     5.69418
_cell_angle_alpha  103.72288
_cell_angle_beta   97.81626
_cell_angle_gamma  94.61867
_cell_volume       99.36886
_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 0.56470 0.61739 0.07242 1.00000
  Ag1 Ag 0.27608 0.26085 0.45175 1.00000
  Ag2 Ag 0.85224 0.97413 0.69403 1.00000
  H1 H 0.54722 0.15996 0.22069 1.00000
  H2 H 0.58194 0.07567 0.92542 1.00000
  H3 H 0.02550 0.87903 0.39702 1.00000
  H4 H 0.06129 0.78655 0.96115 1.00000
  H5 H 0.06833 0.44871 0.18458 1.00000
  H6 H 0.56395 0.61716 0.57669 1.00000
  H7 H 0.10194 0.35555 0.74863 1.00000
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