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Ce2ZnHg4

Alexandria ALEX

Alex-ID: agm006013232 · Space group: R-3m (#166)

Basic Information

Formula
Ce2ZnHg4
Alex-ID
agm006013232
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
179.07
ų
Cell a
5.3329
Å
Cell b
5.3329
Å
Cell c
7.8956
Å
α angle
70.26
°
β angle
70.26
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2ZnHg4
Ce
2.00 · 28.6%
Zn
1.00 · 14.3%
Hg
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1240
eV/atom
Formation energy
-0.1745
eV/atom
Corrected total energy
-15.8110
eV
Raw total energy
-15.8110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
16.4753
Total magnetisation
2.3402
μB

Additional Information

Prototype ID

AB2C4_27_spg166

Decomposition

CeHg3 CeHg2 Ce3Zn22

Computed at

2023-10-16 14:31:45

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: agm006013232).

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 agm006013232
data_agm006013232
_cell_length_a     5.33290
_cell_length_b     5.33290
_cell_length_c     7.89557
_cell_angle_alpha  70.26234
_cell_angle_beta   70.26234
_cell_angle_gamma  59.99997
_cell_volume       179.06971
_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 0.72607 0.72607 0.82180 1.00000
  Ce2 Ce 0.27393 0.27393 0.17820 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.87312 0.87312 0.38063 1.00000
  Hg2 Hg 0.12688 0.12688 0.61937 1.00000
  Hg3 Hg 0.57427 0.57427 0.27720 1.00000
  Hg4 Hg 0.42573 0.42573 0.72280 1.00000
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