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Zr6Co2Hg

Alexandria ALEX

Alex-ID: agm005807930 · Space group: Immm (#71)

Basic Information

Formula
Zr6Co2Hg
Alex-ID
agm005807930
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
363.46
ų
Cell a
7.8280
Å
Cell b
7.8280
Å
Cell c
7.8280
Å
α angle
101.25
°
β angle
115.04
°
γ angle
112.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6Co2Hg
Zr
12.00 · 66.7%
Co
4.00 · 22.2%
Hg
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0579
eV/atom
Formation energy
-0.1713
eV/atom
Corrected total energy
-134.8781
eV
Raw total energy
-134.8781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
21.0269
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Zr3Hg ZrCo Zr7Co3

Computed at

2023-07-06 21:59:20.041819

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: agm005807930).

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 agm005807930
data_agm005807930
_cell_length_a     7.82803
_cell_length_b     7.82803
_cell_length_c     7.82803
_cell_angle_alpha  101.25309
_cell_angle_beta   115.03619
_cell_angle_gamma  112.43692
_cell_volume       363.46287
_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 0.50946 0.81030 0.69916 1.00000
  Zr2 Zr 0.49054 0.18970 0.30084 1.00000
  Zr3 Zr 0.11113 0.81030 0.30084 1.00000
  Zr4 Zr 0.88887 0.18970 0.69916 1.00000
  Zr5 Zr 0.79695 0.03282 0.23587 1.00000
  Zr6 Zr 0.20305 0.96718 0.76413 1.00000
  Zr7 Zr 0.20305 0.43892 0.23587 1.00000
  Zr8 Zr 0.79695 0.56108 0.76413 1.00000
  Zr9 Zr 0.69283 0.32490 0.01773 1.00000
  Zr10 Zr 0.30717 0.67510 0.98227 1.00000
  Zr11 Zr 0.30717 0.32490 0.63208 1.00000
  Zr12 Zr 0.69283 0.67510 0.36792 1.00000
  Co1 Co 0.50000 0.12442 0.62442 1.00000
  Co2 Co 0.50000 0.87558 0.37558 1.00000
  Co3 Co 0.65232 0.65232 0.00000 1.00000
  Co4 Co 0.34768 0.34768 1.00000 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
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