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Th4HgRu2

Alexandria ALEX

Alex-ID: agm003458288 · Space group: Fdd2 (#43)

Basic Information

Formula
Th4HgRu2
Alex-ID
agm003458288
Elements
3
Sites
14
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
372.01
ų
Cell a
8.4662
Å
Cell b
8.4662
Å
Cell c
7.3198
Å
α angle
107.79
°
β angle
107.78
°
γ angle
118.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4HgRu2
Th
8.00 · 57.1%
Hg
2.00 · 14.3%
Ru
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0891
eV/atom
Formation energy
-0.3281
eV/atom
Corrected total energy
-101.7976
eV
Raw total energy
-101.7976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
13.8408
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_905_spg9

Decomposition

Th2HgRu Th7Ru3 ThRu

Computed at

2022-02-19 05:52:30.984163

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: agm003458288).

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 agm003458288
data_agm003458288
_cell_length_a     8.46616
_cell_length_b     8.46618
_cell_length_c     7.31982
_cell_angle_alpha  107.79026
_cell_angle_beta   107.78309
_cell_angle_gamma  118.14990
_cell_volume       372.00552
_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 0.97464 0.24731 0.39263 1.00000
  Th2 Th 0.40567 0.52535 0.26841 1.00000
  Th3 Th 0.85462 0.58204 0.60740 1.00000
  Th4 Th 0.77539 0.15565 0.76838 1.00000
  Th5 Th 0.38731 0.00696 0.23160 1.00000
  Th6 Th 0.25689 0.13726 0.73156 1.00000
  Th7 Th 0.49727 0.72462 0.89265 1.00000
  Th8 Th 0.83198 0.60456 0.10735 1.00000
  Hg1 Hg 0.25499 0.75500 0.50006 1.00000
  Hg2 Hg 0.00502 0.00500 0.00009 1.00000
  Ru1 Ru 0.48053 0.37959 0.60694 1.00000
  Ru2 Ru 0.77261 0.87358 0.39297 1.00000
  Ru3 Ru 0.62955 0.23046 0.10692 1.00000
  Ru4 Ru 0.12351 0.52261 0.89303 1.00000
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