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Th(HgH4)2

Alexandria ALEX

Alex-ID: agm007313624 · Space group: C2/m (#12)

Basic Information

Formula
Th(HgH4)2
Alex-ID
agm007313624
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
173.13
ų
Cell a
8.9140
Å
Cell b
8.9140
Å
Cell c
3.9235
Å
α angle
75.56
°
β angle
75.56
°
γ angle
35.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(HgH4)2
Th
1.00 · 9.1%
Hg
2.00 · 18.2%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.4121
eV/atom
Formation energy
0.1273
eV/atom
Corrected total energy
-32.6619
eV
Raw total energy
-32.6619
eV

Electronic Structure

Indirect band gap
1.3142
eV
Direct band gap
1.3142
eV
DOS at Fermi level
-0.0005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1443_spg2

Decomposition

HgH4 Th4H15 Hg

Computed at

2024-02-08 14:29:33

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: agm007313624).

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 agm007313624
data_agm007313624
_cell_length_a     8.91400
_cell_length_b     8.91400
_cell_length_c     3.92347
_cell_angle_alpha  75.56408
_cell_angle_beta   75.56408
_cell_angle_gamma  35.12385
_cell_volume       173.12725
_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 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.65998 0.65998 0.56313 1.00000
  Hg2 Hg 0.34002 0.34002 0.43687 1.00000
  H1 H 0.36597 0.84946 0.87217 1.00000
  H2 H 0.15054 0.63403 0.12783 1.00000
  H3 H 0.26811 0.26811 0.81732 1.00000
  H4 H 0.78793 0.21207 0.50000 1.00000
  H5 H 0.73189 0.73189 0.18268 1.00000
  H6 H 0.84946 0.36597 0.87217 1.00000
  H7 H 0.63403 0.15054 0.12783 1.00000
  H8 H 0.21207 0.78793 0.50000 1.00000
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