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Ce2HgRu

Alexandria ALEX

Alex-ID: agm067289772 · Space group: P2_1/m (#11)

Basic Information

Formula
Ce2HgRu
Alex-ID
agm067289772
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
203.45
ų
Cell a
5.9419
Å
Cell b
4.0353
Å
Cell c
8.7606
Å
α angle
90.00
°
β angle
104.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2HgRu
Ce
4.00 · 50.0%
Hg
2.00 · 25.0%
Ru
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-0.3401
eV/atom
Corrected total energy
-45.7298
eV
Raw total energy
-45.7298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
16.5626
Total magnetisation
1.8665
μB

Additional Information

Prototype ID

ABC2_100_spg11

Decomposition

Ce11Hg9Ru4 Ce6HgRu2 CeRu

Computed at

2025-01-03 09:55:19

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: agm067289772).

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 agm067289772
data_agm067289772
_cell_length_a     5.94189
_cell_length_b     4.03526
_cell_length_c     8.76062
_cell_angle_alpha  90.00000
_cell_angle_beta   104.40656
_cell_angle_gamma  90.00000
_cell_volume       203.44869
_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 0.24291 0.75000 0.76830 1.00000
  Ce2 Ce 0.75709 0.25000 0.23170 1.00000
  Ce3 Ce 0.29089 0.75000 0.35909 1.00000
  Ce4 Ce 0.70911 0.25000 0.64091 1.00000
  Hg1 Hg 0.20623 0.25000 0.05383 1.00000
  Hg2 Hg 0.79377 0.75000 0.94617 1.00000
  Ru1 Ru 0.19732 0.25000 0.55259 1.00000
  Ru2 Ru 0.80268 0.75000 0.44741 1.00000
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