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ZrHg3

Alexandria ALEX

Alex-ID: agm005490614 · Space group: Cmcm (#63)

Basic Information

Formula
ZrHg3
Alex-ID
agm005490614
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
203.99
ų
Cell a
6.4410
Å
Cell b
6.4410
Å
Cell c
4.9198
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrHg3
Zr
2.00 · 25.0%
Hg
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1822
eV/atom
Formation energy
0.1119
eV/atom
Corrected total energy
-18.3668
eV
Raw total energy
-18.3668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
3.8177
Total magnetisation
1.1603
μB

Additional Information

Prototype ID

AB3_212_spg63

Decomposition

ZrHg Hg

Computed at

2023-03-19 05:31:24.411885

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: agm005490614).

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 agm005490614
data_agm005490614
_cell_length_a     6.44096
_cell_length_b     6.44096
_cell_length_c     4.91980
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.93362
_cell_volume       203.98605
_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 0.60612 0.60612 0.25000 1.00000
  Zr2 Zr 0.39388 0.39388 0.75000 1.00000
  Hg1 Hg 0.07125 0.07125 0.75000 1.00000
  Hg2 Hg 0.92875 0.92875 0.25000 1.00000
  Hg3 Hg 0.86415 0.49282 0.75000 1.00000
  Hg4 Hg 0.13585 0.50718 0.25000 1.00000
  Hg5 Hg 0.49282 0.86415 0.75000 1.00000
  Hg6 Hg 0.50718 0.13585 0.25000 1.00000
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