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CeZrHg6

Alexandria ALEX

Alex-ID: agm005777987 · Space group: P4/mmm (#123)

Basic Information

Formula
CeZrHg6
Alex-ID
agm005777987
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
194.34
ų
Cell a
4.7517
Å
Cell b
4.7517
Å
Cell c
8.6072
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeZrHg6
Ce
1.00 · 12.5%
Zr
1.00 · 12.5%
Hg
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0841
eV/atom
Formation energy
-0.0843
eV/atom
Corrected total energy
-17.3217
eV
Raw total energy
-17.3217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3561
Total magnetisation
1.2706
μB

Additional Information

Prototype ID

ABC6_19_spg123

Decomposition

CeHg3 ZrHg Hg

Computed at

2023-07-25 10:17:47.371871

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: agm005777987).

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 agm005777987
data_agm005777987
_cell_length_a     4.75169
_cell_length_b     4.75169
_cell_length_c     8.60721
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.33829
_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 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.50000 0.50000 0.50000 1.00000
  Hg3 Hg 0.50000 0.00000 0.26714 1.00000
  Hg4 Hg 0.50000 0.00000 0.73286 1.00000
  Hg5 Hg 0.00000 0.50000 0.26714 1.00000
  Hg6 Hg 0.00000 0.50000 0.73286 1.00000
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