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Ce6Co2Hg

Alexandria ALEX

Alex-ID: agm005706798 · Space group: C2/m (#12)

Basic Information

Formula
Ce6Co2Hg
Alex-ID
agm005706798
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
207.20
ų
Cell a
4.5859
Å
Cell b
5.7249
Å
Cell c
8.6292
Å
α angle
93.19
°
β angle
90.00
°
γ angle
113.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6Co2Hg
Ce
6.00 · 66.7%
Co
2.00 · 22.2%
Hg
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-0.1847
eV/atom
Corrected total energy
-51.8741
eV
Raw total energy
-51.8741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
17.6804
Total magnetisation
0.9103
μB

Additional Information

Prototype ID

AB2C6_951_spg12

Decomposition

Ce5Co3Hg Ce2Hg Ce

Computed at

2023-07-06 22:03:57.459814

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: agm005706798).

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 agm005706798
data_agm005706798
_cell_length_a     4.58587
_cell_length_b     5.72491
_cell_length_c     8.62917
_cell_angle_alpha  93.19146
_cell_angle_beta   90.00000
_cell_angle_gamma  113.61057
_cell_volume       207.19959
_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 0.07469 0.14939 0.86639 1.00000
  Ce2 Ce 0.59744 0.19488 0.18104 1.00000
  Ce3 Ce 0.40256 0.80512 0.81896 1.00000
  Ce4 Ce 0.70977 0.41954 0.60176 1.00000
  Ce5 Ce 0.29023 0.58046 0.39824 1.00000
  Ce6 Ce 0.92531 0.85061 0.13361 1.00000
  Co1 Co 0.74150 0.48299 0.88283 1.00000
  Co2 Co 0.25850 0.51701 0.11717 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
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