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CeCu9Hg2

Alexandria ALEX

Alex-ID: agm005939596 · Space group: R-3m (#166)

Basic Information

Formula
CeCu9Hg2
Alex-ID
agm005939596
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
182.00
ų
Cell a
5.1260
Å
Cell b
5.1260
Å
Cell c
8.5280
Å
α angle
72.51
°
β angle
72.51
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeCu9Hg2
Ce
1.00 · 8.3%
Cu
9.00 · 75.0%
Hg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0865
eV/atom
Formation energy
0.0061
eV/atom
Corrected total energy
-44.0217
eV
Raw total energy
-44.0217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0929
Total magnetisation
0.5017
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

CeHg2 Cu

Computed at

2023-07-24 07:23:26.441836

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: agm005939596).

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 agm005939596
data_agm005939596
_cell_length_a     5.12600
_cell_length_b     5.12600
_cell_length_c     8.52796
_cell_angle_alpha  72.50993
_cell_angle_beta   72.50993
_cell_angle_gamma  59.99999
_cell_volume       181.99823
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.66659 0.66659 0.00023 1.00000
  Cu2 Cu 0.33341 0.33341 0.99977 1.00000
  Cu3 Cu 0.50000 0.50000 0.50000 1.00000
  Cu4 Cu 0.41487 0.41487 0.25161 1.00000
  Cu5 Cu 0.91864 0.41487 0.25161 1.00000
  Cu6 Cu 0.41487 0.91864 0.25161 1.00000
  Cu7 Cu 0.58513 0.58513 0.74839 1.00000
  Cu8 Cu 0.58513 0.08136 0.74839 1.00000
  Cu9 Cu 0.08136 0.58513 0.74839 1.00000
  Hg1 Hg 0.85941 0.85941 0.42176 1.00000
  Hg2 Hg 0.14059 0.14059 0.57824 1.00000
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