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Ce(CdHg3)2

Alexandria ALEX

Alex-ID: agm003501951 · Space group: Immm (#71)

Basic Information

Formula
Ce(CdHg3)2
Alex-ID
agm003501951
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
222.53
ų
Cell a
3.1769
Å
Cell b
9.1048
Å
Cell c
9.1048
Å
α angle
59.94
°
β angle
79.19
°
γ angle
79.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(CdHg3)2
Ce
1.00 · 11.1%
Cd
2.00 · 22.2%
Hg
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0935
eV/atom
Formation energy
-0.0466
eV/atom
Corrected total energy
-10.3656
eV
Raw total energy
-10.3656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
9.3685
Total magnetisation
1.4241
μB

Additional Information

Prototype ID

AB2C6_636_spg71

Decomposition

CeCd11 CeCdHg2 Hg

Computed at

2022-02-23 17:33:39.906422

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: agm003501951).

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 agm003501951
data_agm003501951
_cell_length_a     3.17692
_cell_length_b     9.10480
_cell_length_c     9.10480
_cell_angle_alpha  59.93803
_cell_angle_beta   79.19263
_cell_angle_gamma  79.19263
_cell_volume       222.52872
_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 1.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.15715 0.34834 0.34834 1.00000
  Cd2 Cd 0.84285 0.65166 0.65166 1.00000
  Hg1 Hg 0.31999 0.00501 0.34221 1.00000
  Hg2 Hg 0.68001 0.99500 0.65778 1.00000
  Hg3 Hg 0.68001 0.65778 0.99500 1.00000
  Hg4 Hg 0.50000 0.32920 0.67079 1.00000
  Hg5 Hg 0.50000 0.67079 0.32920 1.00000
  Hg6 Hg 0.31999 0.34221 0.00501 1.00000
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