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HgRu3

Alexandria ALEX

Alex-ID: agm005489068 · Space group: I4/mmm (#139)

Basic Information

Formula
HgRu3
Alex-ID
agm005489068
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
124.32
ų
Cell a
8.5560
Å
Cell b
8.5560
Å
Cell c
8.5560
Å
α angle
153.52
°
β angle
153.52
°
γ angle
37.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgRu3
Hg
2.00 · 25.0%
Ru
6.00 · 75.0%

Energy & Stability

Energy above hull
0.6247
eV/atom
Formation energy
0.6247
eV/atom
Corrected total energy
-51.3792
eV
Raw total energy
-51.3792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
11.4079
Total magnetisation
3.2177
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Ru Hg

Computed at

2023-03-19 03:38:52.860787

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: agm005489068).

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 agm005489068
data_agm005489068
_cell_length_a     8.55598
_cell_length_b     8.55598
_cell_length_c     8.55598
_cell_angle_alpha  153.52131
_cell_angle_beta   153.52131
_cell_angle_gamma  37.79574
_cell_volume       124.32243
_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
  Hg1 Hg 0.37667 0.37667 0.00000 1.00000
  Hg2 Hg 0.62333 0.62333 0.00000 1.00000
  Ru1 Ru 0.50000 0.00000 0.50000 1.00000
  Ru2 Ru 0.12978 0.12978 0.00000 1.00000
  Ru3 Ru 0.87022 0.87022 0.00000 1.00000
  Ru4 Ru 0.75000 0.25000 0.50000 1.00000
  Ru5 Ru 0.25000 0.75000 0.50000 1.00000
  Ru6 Ru 0.00000 0.50000 0.50000 1.00000
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