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Zr3(CdHg2)2

Alexandria ALEX

Alex-ID: agm005656239 · Space group: C2/c (#15)

Basic Information

Formula
Zr3(CdHg2)2
Alex-ID
agm005656239
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
428.42
ų
Cell a
4.9779
Å
Cell b
11.4248
Å
Cell c
11.4248
Å
α angle
118.83
°
β angle
70.43
°
γ angle
70.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3(CdHg2)2
Zr
6.00 · 33.3%
Cd
4.00 · 22.2%
Hg
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1515
eV/atom
Formation energy
0.0495
eV/atom
Corrected total energy
-56.9797
eV
Raw total energy
-56.9797
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
13.1050
Total magnetisation
0.9032
μB

Additional Information

Prototype ID

A2B3C4_1117_spg15

Decomposition

Zr2Cd5Hg Hg ZrHg

Computed at

2023-06-29 08:38:06.670268

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: agm005656239).

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 agm005656239
data_agm005656239
_cell_length_a     4.97790
_cell_length_b     11.42475
_cell_length_c     11.42475
_cell_angle_alpha  118.82877
_cell_angle_beta   70.42649
_cell_angle_gamma  70.42649
_cell_volume       428.42456
_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
  Zr1 Zr 0.83177 0.17226 0.06418 1.00000
  Zr2 Zr 0.66823 0.93582 0.82774 1.00000
  Zr3 Zr 0.16823 0.82774 0.93582 1.00000
  Zr4 Zr 0.33177 0.06418 0.17226 1.00000
  Zr5 Zr 0.75000 0.44986 0.55014 1.00000
  Zr6 Zr 0.25000 0.55014 0.44986 1.00000
  Cd1 Cd 0.49306 0.51186 0.13997 1.00000
  Cd2 Cd 0.00694 0.86003 0.48814 1.00000
  Cd3 Cd 0.50694 0.48814 0.86003 1.00000
  Cd4 Cd 0.99306 0.13997 0.51186 1.00000
  Hg1 Hg 0.35099 0.28209 0.90345 1.00000
  Hg2 Hg 0.14901 0.09655 0.71791 1.00000
  Hg3 Hg 0.64901 0.71791 0.09655 1.00000
  Hg4 Hg 0.85099 0.90345 0.28209 1.00000
  Hg5 Hg 0.03185 0.39474 0.23588 1.00000
  Hg6 Hg 0.46815 0.76412 0.60526 1.00000
  Hg7 Hg 0.96815 0.60526 0.76412 1.00000
  Hg8 Hg 0.53185 0.23588 0.39474 1.00000
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