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Ce3Hg3Ru

Alexandria ALEX

Alex-ID: agm048460895 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Ce3Hg3Ru
Alex-ID
agm048460895
Elements
3
Sites
28
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
724.58
ų
Cell a
10.0817
Å
Cell b
10.0817
Å
Cell c
10.0817
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Hg3Ru
Ce
12.00 · 42.9%
Hg
12.00 · 42.9%
Ru
4.00 · 14.3%

Energy & Stability

Energy above hull
0.0432
eV/atom
Formation energy
-0.3007
eV/atom
Corrected total energy
-121.0611
eV
Raw total energy
-121.0611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
72.0660
Total magnetisation
8.2561
μB

Additional Information

Prototype ID

AB3C3_45_spg227

Decomposition

Ce11Hg9Ru4 CeHg2 CeRu

Computed at

2024-12-29 22:24:54

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: agm048460895).

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 agm048460895
data_agm048460895
_cell_length_a     10.08172
_cell_length_b     10.08172
_cell_length_c     10.08172
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       724.58320
_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
  Ce1 Ce 0.20530 0.79470 0.20530 1.00000
  Ce2 Ce 0.04470 0.45530 0.45530 1.00000
  Ce3 Ce 0.45530 0.04470 0.04470 1.00000
  Ce4 Ce 0.45530 0.04470 0.45530 1.00000
  Ce5 Ce 0.45530 0.45530 0.04470 1.00000
  Ce6 Ce 0.04470 0.04470 0.45530 1.00000
  Ce7 Ce 0.79470 0.79470 0.20530 1.00000
  Ce8 Ce 0.20530 0.79470 0.79470 1.00000
  Ce9 Ce 0.79470 0.20530 0.20530 1.00000
  Ce10 Ce 0.20530 0.20530 0.79470 1.00000
  Ce11 Ce 0.04470 0.45530 0.04470 1.00000
  Ce12 Ce 0.79470 0.20530 0.79470 1.00000
  Hg1 Hg 0.41146 0.76561 0.41146 1.00000
  Hg2 Hg 0.83854 0.83854 0.48439 1.00000
  Hg3 Hg 0.83854 0.83854 0.83854 1.00000
  Hg4 Hg 0.48439 0.83854 0.83854 1.00000
  Hg5 Hg 0.41146 0.41146 0.41146 1.00000
  Hg6 Hg 0.76561 0.41146 0.41146 1.00000
  Hg7 Hg 0.41146 0.41146 0.76561 1.00000
  Hg8 Hg 0.83854 0.48439 0.83854 1.00000
  Hg9 Hg 0.62500 0.12500 0.62500 1.00000
  Hg10 Hg 0.62500 0.62500 0.12500 1.00000
  Hg11 Hg 0.62500 0.62500 0.62500 1.00000
  Hg12 Hg 0.12500 0.62500 0.62500 1.00000
  Ru1 Ru 0.12500 0.62500 0.12500 1.00000
  Ru2 Ru 0.12500 0.12500 0.62500 1.00000
  Ru3 Ru 0.12500 0.12500 0.12500 1.00000
  Ru4 Ru 0.62500 0.12500 0.12500 1.00000
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