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ZrAgHg

Alexandria ALEX

Alex-ID: agm070107882 · Space group: Immm (#71)

Basic Information

Formula
ZrAgHg
Alex-ID
agm070107882
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
121.04
ų
Cell a
5.6963
Å
Cell b
5.6963
Å
Cell c
5.6963
Å
α angle
129.52
°
β angle
117.66
°
γ angle
84.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAgHg
Zr
2.00 · 33.3%
Ag
2.00 · 33.3%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-0.0742
eV/atom
Corrected total energy
-23.9660
eV
Raw total energy
-23.9660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
3.2768
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_499_spg2

Decomposition

Ag ZrHg

Computed at

2025-04-15 23:31:28

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: agm070107882).

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 agm070107882
data_agm070107882
_cell_length_a     5.69626
_cell_length_b     5.69626
_cell_length_c     5.69626
_cell_angle_alpha  129.51930
_cell_angle_beta   117.65605
_cell_angle_gamma  84.23199
_cell_volume       121.04448
_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 0.24880 0.50000 0.74880 1.00000
  Zr2 Zr 0.75120 0.50000 0.25120 1.00000
  Ag1 Ag 0.16315 0.16315 0.00000 1.00000
  Ag2 Ag 0.83685 0.83685 0.00000 1.00000
  Hg1 Hg 0.32954 0.82954 0.50000 1.00000
  Hg2 Hg 0.67046 0.17046 0.50000 1.00000
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