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Ce2Cd2Hg3

Alexandria ALEX

Alex-ID: agm005553802 · Space group: Cmcm (#63)

Basic Information

Formula
Ce2Cd2Hg3
Alex-ID
agm005553802
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
374.45
ų
Cell a
3.9656
Å
Cell b
8.3906
Å
Cell c
11.4272
Å
α angle
90.00
°
β angle
99.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Cd2Hg3
Ce
4.00 · 28.6%
Cd
4.00 · 28.6%
Hg
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1313
eV/atom
Formation energy
-0.1745
eV/atom
Corrected total energy
-32.0385
eV
Raw total energy
-32.0385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
32.4745
Total magnetisation
4.3548
μB

Additional Information

Prototype ID

A2B2C3_508_spg63

Decomposition

CeCdHg CeCdHg2

Computed at

2023-06-03 21:13:22.395582

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: agm005553802).

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 agm005553802
data_agm005553802
_cell_length_a     3.96556
_cell_length_b     8.39063
_cell_length_c     11.42716
_cell_angle_alpha  90.00000
_cell_angle_beta   99.99225
_cell_angle_gamma  90.00000
_cell_volume       374.45497
_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 0.14698 0.25000 0.29395 1.00000
  Ce2 Ce 0.85302 0.75000 0.70605 1.00000
  Ce3 Ce 0.94553 0.25000 0.89106 1.00000
  Ce4 Ce 0.05447 0.75000 0.10894 1.00000
  Cd1 Cd 0.67697 0.93477 0.35394 1.00000
  Cd2 Cd 0.32303 0.06523 0.64606 1.00000
  Cd3 Cd 0.32303 0.43477 0.64606 1.00000
  Cd4 Cd 0.67697 0.56523 0.35394 1.00000
  Hg1 Hg 0.24445 0.75000 0.48889 1.00000
  Hg2 Hg 0.75555 0.25000 0.51111 1.00000
  Hg3 Hg 0.55627 0.42645 0.11255 1.00000
  Hg4 Hg 0.44373 0.57355 0.88745 1.00000
  Hg5 Hg 0.44373 0.92645 0.88745 1.00000
  Hg6 Hg 0.55627 0.07355 0.11255 1.00000
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