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CeCd5Hg7

Alexandria ALEX

Alex-ID: agm006066366 · Space group: Imm2 (#44)

Basic Information

Formula
CeCd5Hg7
Alex-ID
agm006066366
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
317.72
ų
Cell a
6.2653
Å
Cell b
7.7810
Å
Cell c
7.7810
Å
α angle
82.02
°
β angle
66.26
°
γ angle
66.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeCd5Hg7
Ce
1.00 · 7.7%
Cd
5.00 · 38.5%
Hg
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0818
eV/atom
Formation energy
-0.0176
eV/atom
Corrected total energy
-13.3073
eV
Raw total energy
-13.3073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
13.7098
Total magnetisation
1.2156
μB

Additional Information

Prototype ID

AB5C7_7_spg44

Decomposition

CeCd11 CeCdHg2 Hg

Computed at

2023-08-07 18:34:55.538262

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: agm006066366).

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 agm006066366
data_agm006066366
_cell_length_a     6.26532
_cell_length_b     7.78095
_cell_length_c     7.78095
_cell_angle_alpha  82.01761
_cell_angle_beta   66.25880
_cell_angle_gamma  66.25880
_cell_volume       317.71563
_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 0.99864 0.00136 0.00136 1.00000
  Cd1 Cd 0.50100 0.00014 0.49680 1.00000
  Cd2 Cd 0.00205 0.00014 0.49680 1.00000
  Cd3 Cd 0.50100 0.49680 0.00014 1.00000
  Cd4 Cd 0.00205 0.49680 0.00014 1.00000
  Cd5 Cd 0.74200 0.75800 0.75800 1.00000
  Hg1 Hg 0.64134 0.35866 0.35866 1.00000
  Hg2 Hg 0.33949 0.66051 0.66051 1.00000
  Hg3 Hg 0.99941 0.33528 0.66589 1.00000
  Hg4 Hg 0.99941 0.66589 0.33528 1.00000
  Hg5 Hg 0.26463 0.23537 0.23537 1.00000
  Hg6 Hg 0.50448 0.81145 0.17958 1.00000
  Hg7 Hg 0.50448 0.17958 0.81145 1.00000
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