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ZrHg5

Alexandria ALEX

Alex-ID: agm005457667 · Space group: P6/mmm (#191)

Basic Information

Formula
ZrHg5
Alex-ID
agm005457667
Elements
2
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
152.92
ų
Cell a
5.5647
Å
Cell b
5.5647
Å
Cell c
5.7021
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrHg5
Zr
1.00 · 16.7%
Hg
5.00 · 83.3%

Energy & Stability

Energy above hull
0.4869
eV/atom
Formation energy
0.4400
eV/atom
Corrected total energy
-7.7131
eV
Raw total energy
-7.7131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0549
eV
DOS at Fermi level
4.9806
Total magnetisation
0.9643
μB

Additional Information

Prototype ID

AB5_7_spg191

Decomposition

ZrHg Hg

Computed at

2023-03-22 03:43:26.576330

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: agm005457667).

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 agm005457667
data_agm005457667
_cell_length_a     5.56471
_cell_length_b     5.56471
_cell_length_c     5.70214
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       152.91623
_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 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.33333 0.66667 0.00000 1.00000
  Hg3 Hg 0.50000 0.00000 0.50000 1.00000
  Hg4 Hg 0.50000 0.50000 0.50000 1.00000
  Hg5 Hg 0.66667 0.33333 0.00000 1.00000
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