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ThHgRu

Alexandria ALEX

Alex-ID: agm005642325 · Space group: Cmcm (#63)

Basic Information

Formula
ThHgRu
Alex-ID
agm005642325
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
138.32
ų
Cell a
3.9568
Å
Cell b
3.8357
Å
Cell c
9.3134
Å
α angle
101.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThHgRu
Th
2.00 · 33.3%
Hg
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4187
eV/atom
Corrected total energy
-36.6307
eV
Raw total energy
-36.6307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0846
eV
DOS at Fermi level
2.9664
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9289_spg35

Decomposition

ThHgRu

Computed at

2023-06-18 08:16:43.409310

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: agm005642325).

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 agm005642325
data_agm005642325
_cell_length_a     3.95677
_cell_length_b     3.83572
_cell_length_c     9.31336
_cell_angle_alpha  101.88363
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       138.32017
_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 0.25000 0.91053 0.82106 1.00000
  Th2 Th 0.75000 0.08947 0.17894 1.00000
  Hg1 Hg 0.75000 0.28819 0.57638 1.00000
  Hg2 Hg 0.25000 0.71181 0.42362 1.00000
  Ru1 Ru 0.25000 0.55853 0.11706 1.00000
  Ru2 Ru 0.75000 0.44147 0.88294 1.00000
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