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Zr2Hg2Au

Alexandria ALEX

Alex-ID: agm005861963 · Space group: C2/m (#12)

Basic Information

Formula
Zr2Hg2Au
Alex-ID
agm005861963
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
104.94
ų
Cell a
3.0740
Å
Cell b
5.4906
Å
Cell c
7.8306
Å
α angle
76.03
°
β angle
89.92
°
γ angle
56.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Hg2Au
Zr
2.00 · 40.0%
Hg
2.00 · 40.0%
Au
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1284
eV/atom
Formation energy
-0.1427
eV/atom
Corrected total energy
-21.8090
eV
Raw total energy
-21.8090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5436
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_181_spg10

Decomposition

ZrHg Hg ZrAu

Computed at

2023-08-04 14:39:55.416754

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: agm005861963).

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 agm005861963
data_agm005861963
_cell_length_a     3.07396
_cell_length_b     5.49060
_cell_length_c     7.83060
_cell_angle_alpha  76.02578
_cell_angle_beta   89.91773
_cell_angle_gamma  56.06549
_cell_volume       104.93795
_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 0.85270 0.10229 0.79657 1.00000
  Zr2 Zr 0.14730 0.89771 0.20343 1.00000
  Hg1 Hg 0.23718 0.30465 0.39027 1.00000
  Hg2 Hg 0.76282 0.69535 0.60973 1.00000
  Au1 Au 0.00000 0.50000 0.00000 1.00000
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