Navigation

HEAS Data Platform · Materials Science Database

Ce6Hg5Au

Alexandria ALEX

Alex-ID: agm006106589 · Space group: C2/m (#12)

Basic Information

Formula
Ce6Hg5Au
Alex-ID
agm006106589
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
320.10
ų
Cell a
5.5009
Å
Cell b
7.3461
Å
Cell c
8.9728
Å
α angle
65.84
°
β angle
76.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6Hg5Au
Au
1.00 · 8.3%
Hg
5.00 · 41.7%
Ce
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
-0.3139
eV/atom
Corrected total energy
-44.4519
eV
Raw total energy
-44.4519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
39.5739
Total magnetisation
6.9035
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

CeHg CeAu

Computed at

2023-08-25 11:00:09.153247

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: agm006106589).

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 agm006106589
data_agm006106589
_cell_length_a     5.50088
_cell_length_b     7.34612
_cell_length_c     8.97278
_cell_angle_alpha  65.84121
_cell_angle_beta   76.67288
_cell_angle_gamma  90.00224
_cell_volume       320.10022
_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
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.74759 0.17492 0.65017 1.00000
  Hg2 Hg 0.25743 0.33155 0.33696 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.74257 0.66845 0.66304 1.00000
  Hg5 Hg 0.25241 0.82508 0.34983 1.00000
  Ce1 Ce 0.76639 0.59725 0.32016 1.00000
  Ce2 Ce 0.76644 0.08257 0.32023 1.00000
  Ce3 Ce 0.50005 0.76143 0.99999 1.00000
  Ce4 Ce 0.49995 0.23857 0.00001 1.00000
  Ce5 Ce 0.23356 0.91743 0.67977 1.00000
  Ce6 Ce 0.23361 0.40275 0.67984 1.00000
Get direct link