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ZrNiHg

Alexandria ALEX

Alex-ID: agm005674438 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
ZrNiHg
Alex-ID
agm005674438
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
110.88
ų
Cell a
3.3200
Å
Cell b
4.0739
Å
Cell c
8.3642
Å
α angle
90.00
°
β angle
101.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNiHg
Zr
2.00 · 33.3%
Ni
2.00 · 33.3%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
-0.3164
eV/atom
Corrected total energy
-31.2841
eV
Raw total energy
-31.2841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
2.7991
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10418_spg63

Decomposition

Zr2Ni2Hg Hg

Computed at

2023-06-17 23:20:33.849446

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: agm005674438).

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 agm005674438
data_agm005674438
_cell_length_a     3.32003
_cell_length_b     4.07390
_cell_length_c     8.36417
_cell_angle_alpha  90.00000
_cell_angle_beta   101.44735
_cell_angle_gamma  90.00000
_cell_volume       110.87897
_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 0.58659 0.75000 0.17318 1.00000
  Zr2 Zr 0.41341 0.25000 0.82682 1.00000
  Ni1 Ni 0.95704 0.75000 0.91408 1.00000
  Ni2 Ni 0.04296 0.25000 0.08592 1.00000
  Hg1 Hg 0.79713 0.75000 0.59426 1.00000
  Hg2 Hg 0.20287 0.25000 0.40574 1.00000
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