Navigation

HEAS Data Platform · Materials Science Database

Ce2CdHg2

Alexandria ALEX

Alex-ID: agm003390973 · Space group: C2/m (#12)

Basic Information

Formula
Ce2CdHg2
Alex-ID
agm003390973
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.63
ų
Cell a
4.9868
Å
Cell b
6.0654
Å
Cell c
9.7157
Å
α angle
103.75
°
β angle
90.00
°
γ angle
114.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2CdHg2
Ce
4.00 · 40.0%
Cd
2.00 · 20.0%
Hg
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0525
eV/atom
Formation energy
-0.2351
eV/atom
Corrected total energy
-29.3770
eV
Raw total energy
-29.3770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
24.2336
Total magnetisation
3.4218
μB

Additional Information

Prototype ID

AB2C2_1019_spg12

Decomposition

CeCdHg CeHg

Computed at

2022-02-10 02:22:15.613277

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: agm003390973).

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 agm003390973
data_agm003390973
_cell_length_a     4.98679
_cell_length_b     6.06544
_cell_length_c     9.71570
_cell_angle_alpha  103.74959
_cell_angle_beta   90.00000
_cell_angle_gamma  114.27284
_cell_volume       258.62683
_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 0.95574 0.91148 0.62390 1.00000
  Ce2 Ce 0.16777 0.33554 0.05624 1.00000
  Ce3 Ce 0.04426 0.08852 0.37610 1.00000
  Ce4 Ce 0.83223 0.66446 0.94376 1.00000
  Cd1 Cd 0.73660 0.47321 0.29269 1.00000
  Cd2 Cd 0.26340 0.52679 0.70731 1.00000
  Hg1 Hg 0.35719 0.71437 0.40764 1.00000
  Hg2 Hg 0.47380 0.94760 0.14317 1.00000
  Hg3 Hg 0.64281 0.28563 0.59236 1.00000
  Hg4 Hg 0.52620 0.05240 0.85683 1.00000
Get direct link