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HgMoRu4

Alexandria ALEX

Alex-ID: agm005431398 · Space group: F-43m (#216)

Basic Information

Formula
HgMoRu4
Alex-ID
agm005431398
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
94.91
ų
Cell a
5.1201
Å
Cell b
5.1201
Å
Cell c
5.1201
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgMoRu4
Hg
1.00 · 16.7%
Mo
1.00 · 16.7%
Ru
4.00 · 66.7%

Energy & Stability

Energy above hull
0.5457
eV/atom
Formation energy
0.5086
eV/atom
Corrected total energy
-45.2440
eV
Raw total energy
-45.2440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4901
Total magnetisation
-0.0033
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

MoRu3 Hg Ru

Computed at

2023-03-21 15:14:47.988722

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: agm005431398).

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 agm005431398
data_agm005431398
_cell_length_a     5.12014
_cell_length_b     5.12014
_cell_length_c     5.12014
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       94.91391
_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 0.25000 0.25000 0.25000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.62492 0.62492 0.12523 1.00000
  Ru2 Ru 0.62492 0.12523 0.62492 1.00000
  Ru3 Ru 0.62492 0.62492 0.62492 1.00000
  Ru4 Ru 0.12523 0.62492 0.62492 1.00000
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