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Zr5(Cd3Hg)2

Alexandria ALEX

Alex-ID: agm005673892 · Space group: R-3m (#166)

Basic Information

Formula
Zr5(Cd3Hg)2
Alex-ID
agm005673892
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
400.97
ų
Cell a
8.5256
Å
Cell b
8.5256
Å
Cell c
8.0501
Å
α angle
58.03
°
β angle
58.03
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5(Cd3Hg)2
Zr
5.00 · 38.5%
Cd
6.00 · 46.2%
Hg
2.00 · 15.4%

Energy & Stability

Energy above hull
1.0126
eV/atom
Formation energy
0.8927
eV/atom
Corrected total energy
-37.3995
eV
Raw total energy
-37.3995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
13.3567
Total magnetisation
0.6686
μB

Additional Information

Prototype ID

A2B5C6_78_spg166

Decomposition

ZrCd2 Zr5CdHg4 ZrCd3

Computed at

2023-06-21 04:50:35.908368

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: agm005673892).

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 agm005673892
data_agm005673892
_cell_length_a     8.52563
_cell_length_b     8.52563
_cell_length_c     8.05013
_cell_angle_alpha  58.02604
_cell_angle_beta   58.02609
_cell_angle_gamma  60.00000
_cell_volume       400.97460
_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 0.56886 0.56886 0.29342 1.00000
  Zr2 Zr 0.43114 0.43114 0.70658 1.00000
  Zr3 Zr 0.70969 0.70969 0.87092 1.00000
  Zr4 Zr 0.29031 0.29031 0.12908 1.00000
  Zr5 Zr 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.83114 0.50000 0.50000 1.00000
  Cd2 Cd 0.50000 0.16886 0.50000 1.00000
  Cd3 Cd 0.16886 0.83114 0.50000 1.00000
  Cd4 Cd 0.16886 0.50000 0.50000 1.00000
  Cd5 Cd 0.50000 0.83114 0.50000 1.00000
  Cd6 Cd 0.83114 0.16886 0.50000 1.00000
  Hg1 Hg 0.85773 0.85773 0.42680 1.00000
  Hg2 Hg 0.14227 0.14227 0.57320 1.00000
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