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Ce(CuHg2)4

Alexandria ALEX

Alex-ID: agm097307403 · Space group: Pm (#6)

Basic Information

Formula
Ce(CuHg2)4
Alex-ID
agm097307403
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
287.47
ų
Cell a
3.8549
Å
Cell b
9.0749
Å
Cell c
9.7462
Å
α angle
122.52
°
β angle
89.94
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(CuHg2)4
Ce
1.00 · 7.7%
Cu
4.00 · 30.8%
Hg
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2234
eV/atom
Formation energy
0.1415
eV/atom
Corrected total energy
-23.6217
eV
Raw total energy
-23.6217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
9.8225
Total magnetisation
1.0171
μB

Additional Information

Prototype ID

AB4C8_1608_spg8

Decomposition

CeHg3 Hg Cu

Computed at

2025-06-13 17:47:44

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: agm097307403).

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 agm097307403
data_agm097307403
_cell_length_a     3.85486
_cell_length_b     9.07487
_cell_length_c     9.74616
_cell_angle_alpha  122.52379
_cell_angle_beta   89.94068
_cell_angle_gamma  89.97069
_cell_volume       287.47262
_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 0.30651 0.02747 0.04044 1.00000
  Cu1 Cu 0.80869 0.88347 0.75622 1.00000
  Cu2 Cu 0.80912 0.89527 0.49520 1.00000
  Cu3 Cu 0.30846 0.47675 0.95651 1.00000
  Cu4 Cu 0.80943 0.61294 0.47508 1.00000
  Hg1 Hg 0.80369 0.27648 0.35963 1.00000
  Hg2 Hg 0.30809 0.09066 0.73366 1.00000
  Hg3 Hg 0.30882 0.64098 0.29121 1.00000
  Hg4 Hg 0.80680 0.74176 0.05197 1.00000
  Hg5 Hg 0.80725 0.32743 0.05594 1.00000
  Hg6 Hg 0.80851 0.36627 0.71391 1.00000
  Hg7 Hg 0.30610 0.03045 0.38336 1.00000
  Hg8 Hg 0.30852 0.63007 0.68686 1.00000
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