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Zr4Hg3Au

Alexandria ALEX

Alex-ID: agm005993042 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr4Hg3Au
Alex-ID
agm005993042
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
168.85
ų
Cell a
4.4309
Å
Cell b
4.4309
Å
Cell c
9.1546
Å
α angle
104.04
°
β angle
104.04
°
γ angle
89.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4Hg3Au
Au
1.00 · 12.5%
Hg
3.00 · 37.5%
Zr
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
-0.2237
eV/atom
Corrected total energy
-40.3420
eV
Raw total energy
-40.3420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
9.0016
Total magnetisation
0.0044
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

ZrHg ZrAu

Computed at

2023-10-20 03:53:48

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: agm005993042).

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 agm005993042
data_agm005993042
_cell_length_a     4.43087
_cell_length_b     4.43086
_cell_length_c     9.15456
_cell_angle_alpha  104.03596
_cell_angle_beta   104.03883
_cell_angle_gamma  89.83487
_cell_volume       168.85448
_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
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.50000 0.00000 1.00000
  Hg2 Hg 0.74987 0.24987 0.49970 1.00000
  Hg3 Hg 0.25013 0.75013 0.50030 1.00000
  Zr1 Zr 0.37708 0.37713 0.75422 1.00000
  Zr2 Zr 0.62292 0.62287 0.24578 1.00000
  Zr3 Zr 0.12285 0.12293 0.24578 1.00000
  Zr4 Zr 0.87715 0.87707 0.75422 1.00000
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