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Ce4Si2Hg

Alexandria ALEX

Alex-ID: agm003458092 · Space group: R-3m (#166)

Basic Information

Formula
Ce4Si2Hg
Alex-ID
agm003458092
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
192.22
ų
Cell a
4.2764
Å
Cell b
4.2764
Å
Cell c
12.3854
Å
α angle
80.06
°
β angle
80.06
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Si2Hg
Ce
4.00 · 57.1%
Si
2.00 · 28.6%
Hg
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2007
eV/atom
Formation energy
-0.2914
eV/atom
Corrected total energy
-36.9820
eV
Raw total energy
-36.9820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
22.6436
Total magnetisation
3.8774
μB

Additional Information

Prototype ID

AB2C4_914_spg166

Decomposition

Ce5Si3 CeHg2 CeHg

Computed at

2022-02-19 20:06:24.176869

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: agm003458092).

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 agm003458092
data_agm003458092
_cell_length_a     4.27643
_cell_length_b     4.27643
_cell_length_c     12.38537
_cell_angle_alpha  80.05862
_cell_angle_beta   80.05862
_cell_angle_gamma  60.00000
_cell_volume       192.21934
_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 0.68810 0.68810 0.93569 1.00000
  Ce2 Ce 0.89171 0.89171 0.32487 1.00000
  Ce3 Ce 0.31190 0.31190 0.06431 1.00000
  Ce4 Ce 0.10829 0.10829 0.67513 1.00000
  Si1 Si 0.60160 0.60160 0.19520 1.00000
  Si2 Si 0.39840 0.39840 0.80480 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
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