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ThCu2HgH6

Alexandria ALEX

Alex-ID: agm007705124 · Space group: C2/c (#15)

Basic Information

Formula
ThCu2HgH6
Alex-ID
agm007705124
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
217.02
ų
Cell a
6.1730
Å
Cell b
6.1730
Å
Cell c
6.0254
Å
α angle
79.90
°
β angle
79.90
°
γ angle
100.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThCu2HgH6
Th
2.00 · 10.0%
Cu
4.00 · 20.0%
Hg
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2253
eV/atom
Formation energy
-0.0698
eV/atom
Corrected total energy
-72.4791
eV
Raw total energy
-72.4791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2899
eV
DOS at Fermi level
1.1377
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_420_spg15

Decomposition

Th4H15 Hg Cu HgH4

Computed at

2024-02-10 16:33:00

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: agm007705124).

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 agm007705124
data_agm007705124
_cell_length_a     6.17304
_cell_length_b     6.17304
_cell_length_c     6.02541
_cell_angle_alpha  79.89531
_cell_angle_beta   79.89531
_cell_angle_gamma  100.59121
_cell_volume       217.01690
_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 0.17311 0.82689 0.25000 1.00000
  Th2 Th 0.82689 0.17311 0.75000 1.00000
  Cu1 Cu 0.90824 0.63224 0.86612 1.00000
  Cu2 Cu 0.36776 0.09176 0.63388 1.00000
  Cu3 Cu 0.09176 0.36776 0.13388 1.00000
  Cu4 Cu 0.63224 0.90824 0.36612 1.00000
  Hg1 Hg 0.63677 0.36323 0.25000 1.00000
  Hg2 Hg 0.36323 0.63677 0.75000 1.00000
  H1 H 0.58046 0.98745 0.11206 1.00000
  H2 H 0.01255 0.41954 0.38794 1.00000
  H3 H 0.41954 0.01255 0.88794 1.00000
  H4 H 0.98745 0.58046 0.61206 1.00000
  H5 H 0.92529 0.85991 0.96159 1.00000
  H6 H 0.14009 0.07471 0.53841 1.00000
  H7 H 0.07471 0.14009 0.03841 1.00000
  H8 H 0.85991 0.92529 0.46159 1.00000
  H9 H 0.47646 0.66691 0.35883 1.00000
  H10 H 0.33309 0.52354 0.14117 1.00000
  H11 H 0.52354 0.33309 0.64117 1.00000
  H12 H 0.66691 0.47646 0.85883 1.00000
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