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Zr6CdHg2

Alexandria ALEX

Alex-ID: agm005754445 · Space group: Immm (#71)

Basic Information

Formula
Zr6CdHg2
Alex-ID
agm005754445
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
203.38
ų
Cell a
3.0001
Å
Cell b
9.0700
Å
Cell c
9.0699
Å
α angle
57.04
°
β angle
80.48
°
γ angle
80.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6CdHg2
Zr
6.00 · 66.7%
Cd
1.00 · 11.1%
Hg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3339
eV/atom
Formation energy
0.1783
eV/atom
Corrected total energy
-51.3295
eV
Raw total energy
-51.3295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
13.7036
Total magnetisation
0.0130
μB

Additional Information

Prototype ID

AB2C6_636_spg71

Decomposition

ZrCd2 Zr5CdHg4 Zr3Hg

Computed at

2023-07-10 21:19:03.615997

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: agm005754445).

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 agm005754445
data_agm005754445
_cell_length_a     3.00015
_cell_length_b     9.06996
_cell_length_c     9.06995
_cell_angle_alpha  57.04188
_cell_angle_beta   80.48122
_cell_angle_gamma  80.48120
_cell_volume       203.38477
_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 0.17060 0.51441 0.14439 1.00000
  Zr2 Zr 0.82940 0.48559 0.85561 1.00000
  Zr3 Zr 0.82940 0.85561 0.48559 1.00000
  Zr4 Zr 1.00000 0.17783 0.82217 1.00000
  Zr5 Zr 0.00000 0.82217 0.17783 1.00000
  Zr6 Zr 0.17060 0.14439 0.51441 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.34787 0.15213 0.15213 1.00000
  Hg2 Hg 0.65213 0.84787 0.84787 1.00000
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