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ZrHgAu

Alexandria ALEX

Alex-ID: agm005679502 · Space group: Cmcm (#63)

Basic Information

Formula
ZrHgAu
Alex-ID
agm005679502
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
122.51
ų
Cell a
3.0962
Å
Cell b
4.6529
Å
Cell c
8.6439
Å
α angle
90.00
°
β angle
100.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrHgAu
Zr
2.00 · 33.3%
Hg
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0713
eV/atom
Formation energy
-0.2867
eV/atom
Corrected total energy
-26.0928
eV
Raw total energy
-26.0928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3290
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_684_spg38

Decomposition

Hg ZrAu

Computed at

2023-06-18 15:05:19.136226

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: agm005679502).

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 agm005679502
data_agm005679502
_cell_length_a     3.09620
_cell_length_b     4.65295
_cell_length_c     8.64385
_cell_angle_alpha  90.00000
_cell_angle_beta   100.31725
_cell_angle_gamma  90.00000
_cell_volume       122.51385
_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 0.60682 0.75000 0.21363 1.00000
  Zr2 Zr 0.39318 0.25000 0.78637 1.00000
  Hg1 Hg 0.78980 0.75000 0.57961 1.00000
  Hg2 Hg 0.21020 0.25000 0.42039 1.00000
  Au1 Au 0.95507 0.75000 0.91015 1.00000
  Au2 Au 0.04493 0.25000 0.08985 1.00000
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