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Ce5(AlHg)3

Alexandria ALEX

Alex-ID: agm005685250 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Ce5(AlHg)3
Alex-ID
agm005685250
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
272.65
ų
Cell a
3.1060
Å
Cell b
10.0678
Å
Cell c
10.0678
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5(AlHg)3
Ce
5.00 · 45.5%
Al
3.00 · 27.3%
Hg
3.00 · 27.3%

Energy & Stability

Energy above hull
0.4032
eV/atom
Formation energy
0.0628
eV/atom
Corrected total energy
-41.2985
eV
Raw total energy
-41.2985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.7310
Total magnetisation
4.9201
μB

Additional Information

Prototype ID

A3B3C5_64_spg189

Decomposition

Ce2Hg CeAl2 CeHg

Computed at

2023-06-22 20:46:50.644239

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: agm005685250).

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 agm005685250
data_agm005685250
_cell_length_a     3.10597
_cell_length_b     10.06783
_cell_length_c     10.06783
_cell_angle_alpha  120.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       272.64630
_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 0.50000 0.66667 0.33333 1.00000
  Ce2 Ce 0.50000 0.33333 0.66667 1.00000
  Ce3 Ce 0.50000 0.35020 1.00000 1.00000
  Ce4 Ce 0.50000 0.64980 0.64980 1.00000
  Ce5 Ce 0.50000 1.00000 0.35020 1.00000
  Al1 Al 0.50000 0.85181 0.00000 1.00000
  Al2 Al 0.50000 0.14819 0.14819 1.00000
  Al3 Al 0.50000 0.00000 0.85181 1.00000
  Hg1 Hg 0.00000 0.62868 1.00000 1.00000
  Hg2 Hg 0.00000 1.00000 0.62868 1.00000
  Hg3 Hg 0.00000 0.37132 0.37132 1.00000
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