Navigation

HEAS Data Platform · Materials Science Database

Ce5CuHg3

Alexandria ALEX

Alex-ID: agm072298145 · Space group: P1 (#1)

Basic Information

Formula
Ce5CuHg3
Alex-ID
agm072298145
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
225.90
ų
Cell a
5.1818
Å
Cell b
6.1491
Å
Cell c
7.7371
Å
α angle
105.10
°
β angle
106.32
°
γ angle
93.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5CuHg3
Ce
5.00 · 55.6%
Cu
1.00 · 11.1%
Hg
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0898
eV/atom
Formation energy
-0.1212
eV/atom
Corrected total energy
-36.0029
eV
Raw total energy
-36.0029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
20.1057
Total magnetisation
2.1466
μB

Additional Information

Prototype ID

AB3C5_871_spg8

Decomposition

Ce2Hg CeCu2 CeHg

Computed at

2024-09-24 08:50:11.514086

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: agm072298145).

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 agm072298145
data_agm072298145
_cell_length_a     5.18177
_cell_length_b     6.14913
_cell_length_c     7.73707
_cell_angle_alpha  105.09695
_cell_angle_beta   106.32099
_cell_angle_gamma  93.68532
_cell_volume       225.90089
_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 0.58920 0.99661 0.47303 1.00000
  Ce2 Ce 0.66547 0.75973 0.75415 1.00000
  Ce3 Ce 0.37325 0.04603 0.93311 1.00000
  Ce4 Ce 0.15428 0.24627 0.65530 1.00000
  Ce5 Ce 0.81389 0.37579 0.04976 1.00000
  Cu1 Cu 0.31727 0.61712 0.02155 1.00000
  Hg1 Hg 0.05229 0.68099 0.49510 1.00000
  Hg2 Hg 0.97527 0.93280 0.19132 1.00000
  Hg3 Hg 0.44179 0.42600 0.32734 1.00000
Get direct link