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Zr2AgHg4

Alexandria ALEX

Alex-ID: agm006010899 · Space group: R-3m (#166)

Basic Information

Formula
Zr2AgHg4
Alex-ID
agm006010899
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
158.99
ų
Cell a
4.8508
Å
Cell b
4.8508
Å
Cell c
8.2898
Å
α angle
72.99
°
β angle
72.99
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2AgHg4
Zr
2.00 · 28.6%
Ag
1.00 · 14.3%
Hg
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1447
eV/atom
Formation energy
0.0643
eV/atom
Corrected total energy
-20.9410
eV
Raw total energy
-20.9410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6075
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

Hg Ag ZrHg

Computed at

2023-10-16 14:04:21

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: agm006010899).

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 agm006010899
data_agm006010899
_cell_length_a     4.85078
_cell_length_b     4.85079
_cell_length_c     8.28976
_cell_angle_alpha  72.98771
_cell_angle_beta   72.98770
_cell_angle_gamma  60.00002
_cell_volume       158.99383
_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 0.74644 0.74644 0.76068 1.00000
  Zr2 Zr 0.25356 0.25356 0.23932 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.86994 0.86994 0.39018 1.00000
  Hg2 Hg 0.13006 0.13006 0.60982 1.00000
  Hg3 Hg 0.61718 0.61718 0.14847 1.00000
  Hg4 Hg 0.38282 0.38282 0.85153 1.00000
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