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Hf5Hg2N

Alexandria ALEX

Alex-ID: agm003472289 · Space group: I4mm (#107)

Alexandria Database API

Basic Information

Formula
Hf5Hg2N
Alex-ID
agm003472289
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
167.29
ų
Cell a
6.2249
Å
Cell b
6.2249
Å
Cell c
6.1651
Å
α angle
120.32
°
β angle
120.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5Hg2N
Hf
5.00 · 62.5%
Hg
2.00 · 25.0%
N
1.00 · 12.5%

Energy & Stability

Energy above hull
0.3072
eV/atom
Formation energy
-0.2922
eV/atom
Corrected total energy
-60.7788
eV
Raw total energy
-60.7788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7647
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_509_spg107

Decomposition

Hf2Hg Hf3HgN

Computed at

2022-03-24 07:48:26.030604

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: agm003472289).

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 agm003472289
data_agm003472289
_cell_length_a     6.22494
_cell_length_b     6.22494
_cell_length_c     6.16512
_cell_angle_alpha  120.31770
_cell_angle_beta   120.31773
_cell_angle_gamma  89.99735
_cell_volume       167.29482
_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 0.75783 0.24701 0.00483 1.00000
  Hf2 Hf 0.24685 0.24685 0.00462 1.00000
  Hf3 Hf 0.75786 0.75786 0.00477 1.00000
  Hf4 Hf 0.24701 0.75783 0.00483 1.00000
  Hf5 Hf 0.74473 0.74473 0.48954 1.00000
  Hg1 Hg 0.25355 0.75355 0.50710 1.00000
  Hg2 Hg 0.75354 0.25355 0.50710 1.00000
  N1 N 0.01564 0.01564 0.03123 1.00000
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