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Hf6Hg2HN

Alexandria ALEX

Alex-ID: agm007262422 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Hf6Hg2HN
Alex-ID
agm007262422
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
175.03
ų
Cell a
6.2787
Å
Cell b
6.2787
Å
Cell c
6.2787
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6Hg2HN
Hf
6.00 · 60.0%
Hg
2.00 · 20.0%
H
1.00 · 10.0%
N
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0998
eV/atom
Formation energy
-0.4752
eV/atom
Corrected total energy
-76.3867
eV
Raw total energy
-76.3867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6743
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABC2D6_393_spg12

Decomposition

Hf2Hg Hf2HN

Computed at

2024-03-06 02:53:49.637655

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: agm007262422).

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 agm007262422
data_agm007262422
_cell_length_a     6.27874
_cell_length_b     6.27874
_cell_length_c     6.27874
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       175.02575
_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
  Hf1 Hf 0.75307 0.75307 0.24693 1.00000
  Hf2 Hf 0.75307 0.24693 0.24693 1.00000
  Hf3 Hf 0.75307 0.24693 0.75307 1.00000
  Hf4 Hf 0.24693 0.75307 0.24693 1.00000
  Hf5 Hf 0.24693 0.75307 0.75307 1.00000
  Hf6 Hf 0.24693 0.24693 0.75307 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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