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CeCd5Hg4

Alexandria ALEX

Alex-ID: agm006124635 · Space group: C2/m (#12)

Basic Information

Formula
CeCd5Hg4
Alex-ID
agm006124635
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.87
ų
Cell a
5.0498
Å
Cell b
6.8571
Å
Cell c
7.6427
Å
α angle
101.78
°
β angle
109.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeCd5Hg4
Ce
1.00 · 10.0%
Cd
5.00 · 50.0%
Hg
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0531
eV/atom
Formation energy
-0.0761
eV/atom
Corrected total energy
-12.7561
eV
Raw total energy
-12.7561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
10.0018
Total magnetisation
1.0562
μB

Additional Information

Prototype ID

AB4C5_195_spg12

Decomposition

CeCd11 CeCdHg2 Hg

Computed at

2023-10-10 21:20:20

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: agm006124635).

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 agm006124635
data_agm006124635
_cell_length_a     5.04980
_cell_length_b     6.85714
_cell_length_c     7.64274
_cell_angle_alpha  101.78459
_cell_angle_beta   109.29103
_cell_angle_gamma  89.99995
_cell_volume       243.86986
_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 0.00000 0.00000 1.00000
  Cd1 Cd 0.28802 0.16386 0.57604 1.00000
  Cd2 Cd 0.09916 0.34117 0.19831 1.00000
  Cd3 Cd 0.90084 0.65883 0.80169 1.00000
  Cd4 Cd 0.50000 0.50000 0.00000 1.00000
  Cd5 Cd 0.71198 0.83614 0.42396 1.00000
  Hg1 Hg 0.70491 0.34385 0.40983 1.00000
  Hg2 Hg 0.10372 0.83675 0.20744 1.00000
  Hg3 Hg 0.29509 0.65615 0.59017 1.00000
  Hg4 Hg 0.89628 0.16325 0.79256 1.00000
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