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Ce3HgAu5

Alexandria ALEX

Alex-ID: agm003567643 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ce3HgAu5
Alex-ID
agm003567643
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
427.23
ų
Cell a
6.2390
Å
Cell b
8.8910
Å
Cell c
8.8928
Å
α angle
119.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3HgAu5
Ce
6.00 · 33.3%
Hg
2.00 · 11.1%
Au
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-0.5999
eV/atom
Corrected total energy
-79.8971
eV
Raw total energy
-79.8971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
38.8531
Total magnetisation
5.1335
μB

Additional Information

Prototype ID

AB3C5_8_spg193

Decomposition

CeHgAu CeAu2

Computed at

2022-03-29 12:04:33.431992

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: agm003567643).

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 agm003567643
data_agm003567643
_cell_length_a     6.23897
_cell_length_b     8.89101
_cell_length_c     8.89278
_cell_angle_alpha  119.99340
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       427.22940
_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 0.75000 0.34885 0.34886 1.00000
  Ce2 Ce 0.75000 0.99999 0.65114 1.00000
  Ce3 Ce 0.75000 0.65111 0.00000 1.00000
  Ce4 Ce 0.25000 0.65115 0.65114 1.00000
  Ce5 Ce 0.25000 0.00001 0.34886 1.00000
  Ce6 Ce 0.25000 0.34889 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.00000 0.66663 0.33326 1.00000
  Au2 Au 0.50000 0.33337 0.66674 1.00000
  Au3 Au 0.00000 0.33337 0.66674 1.00000
  Au4 Au 0.50000 0.66663 0.33326 1.00000
  Au5 Au 0.75000 0.68048 0.68053 1.00000
  Au6 Au 0.75000 0.99995 0.31947 1.00000
  Au7 Au 0.75000 0.31942 1.00000 1.00000
  Au8 Au 0.25000 0.31952 0.31947 1.00000
  Au9 Au 0.25000 0.00005 0.68053 1.00000
  Au10 Au 0.25000 0.68058 0.00000 1.00000
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