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Zr6Hg2HN

Alexandria ALEX

Alex-ID: agm007262406 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Zr6Hg2HN
Alex-ID
agm007262406
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
181.88
ų
Cell a
6.3597
Å
Cell b
6.3597
Å
Cell c
6.3597
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6Hg2HN
Zr
6.00 · 60.0%
Hg
2.00 · 20.0%
H
1.00 · 10.0%
N
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0656
eV/atom
Formation energy
-0.5525
eV/atom
Corrected total energy
-68.7278
eV
Raw total energy
-68.7278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7905
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

ZrHg Zr3Hg Zr3HgN ZrH2

Computed at

2024-03-06 03:06:13.370360

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: agm007262406).

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 agm007262406
data_agm007262406
_cell_length_a     6.35967
_cell_length_b     6.35967
_cell_length_c     6.35967
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       181.88171
_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 0.75171 0.75171 0.24829 1.00000
  Zr2 Zr 0.75171 0.24829 0.24829 1.00000
  Zr3 Zr 0.75171 0.24829 0.75171 1.00000
  Zr4 Zr 0.24829 0.75171 0.24829 1.00000
  Zr5 Zr 0.24829 0.75171 0.75171 1.00000
  Zr6 Zr 0.24829 0.24829 0.75171 1.00000
  Hg1 Hg 0.75000 0.75000 0.75000 1.00000
  Hg2 Hg 0.25000 0.25000 0.25000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
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