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Ce4CoHg2

Alexandria ALEX

Alex-ID: agm003444564 · Space group: P2/m (#10)

Basic Information

Formula
Ce4CoHg2
Alex-ID
agm003444564
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
186.99
ų
Cell a
3.5353
Å
Cell b
8.4661
Å
Cell c
6.3816
Å
α angle
101.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4CoHg2
Ce
4.00 · 57.1%
Co
1.00 · 14.3%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1646
eV/atom
Formation energy
-0.0765
eV/atom
Corrected total energy
-32.1170
eV
Raw total energy
-32.1170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
18.1789
Total magnetisation
3.0603
μB

Additional Information

Prototype ID

AB2C4_1060_spg10

Decomposition

Ce5Co3Hg Ce2Hg CeHg

Computed at

2022-02-16 23:32:50.218648

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: agm003444564).

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 agm003444564
data_agm003444564
_cell_length_a     3.53533
_cell_length_b     8.46613
_cell_length_c     6.38159
_cell_angle_alpha  101.77078
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       186.98796
_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 0.50000 0.06322 0.79026 1.00000
  Ce2 Ce 0.00000 0.42273 0.15812 1.00000
  Ce3 Ce 0.50000 0.07960 0.35262 1.00000
  Ce4 Ce 0.00000 0.72007 0.98480 1.00000
  Co1 Co 0.00000 0.07140 0.07142 1.00000
  Hg1 Hg 0.50000 0.42752 0.68443 1.00000
  Hg2 Hg 0.50000 0.71529 0.45854 1.00000
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