Navigation

HEAS Data Platform · Materials Science Database

Ce2HgRh8

Alexandria ALEX

Alex-ID: agm012198770 · Space group: C2/m (#12)

Basic Information

Formula
Ce2HgRh8
Alex-ID
agm012198770
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.70
ų
Cell a
7.7708
Å
Cell b
7.7708
Å
Cell c
4.8213
Å
α angle
69.74
°
β angle
69.74
°
γ angle
117.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2HgRh8
Ce
2.00 · 18.2%
Hg
1.00 · 9.1%
Rh
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2478
eV/atom
Formation energy
-0.2144
eV/atom
Corrected total energy
-73.3989
eV
Raw total energy
-73.3989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
12.3963
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_302_spg12

Decomposition

CeRh7 CeRh3 Hg

Computed at

2024-06-24 11:27:13.662648

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: agm012198770).

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 agm012198770
data_agm012198770
_cell_length_a     7.77076
_cell_length_b     7.77076
_cell_length_c     4.82131
_cell_angle_alpha  69.73769
_cell_angle_beta   69.73769
_cell_angle_gamma  117.39212
_cell_volume       192.69727
_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 0.69619 0.30381 0.00000 1.00000
  Ce2 Ce 0.30381 0.69619 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.33212 0.10005 0.74639 1.00000
  Rh2 Rh 0.10005 0.33212 0.74639 1.00000
  Rh3 Rh 0.44566 0.44566 0.81535 1.00000
  Rh4 Rh 0.20859 0.79141 0.50000 1.00000
  Rh5 Rh 0.79141 0.20859 0.50000 1.00000
  Rh6 Rh 0.55434 0.55434 0.18465 1.00000
  Rh7 Rh 0.89995 0.66788 0.25361 1.00000
  Rh8 Rh 0.66788 0.89995 0.25361 1.00000
Get direct link