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HfZr5Hg4

Alexandria ALEX

Alex-ID: agm003650776 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
HfZr5Hg4
Alex-ID
agm003650776
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
219.31
ų
Cell a
3.2120
Å
Cell b
3.2120
Å
Cell c
21.2573
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfZr5Hg4
Hf
1.00 · 10.0%
Zr
5.00 · 50.0%
Hg
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-0.1334
eV/atom
Corrected total energy
-55.4714
eV
Raw total energy
-55.4714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0220
eV
DOS at Fermi level
11.2072
Total magnetisation
-0.0310
μB

Additional Information

Prototype ID

AB4C5_148_spg123

Decomposition

Hf2ZrHg2 ZrHg Zr3Hg

Computed at

2022-04-08 10:24:09.271713

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: agm003650776).

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 agm003650776
data_agm003650776
_cell_length_a     3.21200
_cell_length_b     3.21200
_cell_length_c     21.25728
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       219.31062
_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 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.50000 0.50000 0.10177 1.00000
  Zr2 Zr 0.50000 0.50000 0.30219 1.00000
  Zr3 Zr 0.50000 0.50000 0.50000 1.00000
  Zr4 Zr 0.50000 0.50000 0.69781 1.00000
  Zr5 Zr 0.50000 0.50000 0.89823 1.00000
  Hg1 Hg 0.00000 0.00000 0.20396 1.00000
  Hg2 Hg 0.00000 0.00000 0.40112 1.00000
  Hg3 Hg 0.00000 0.00000 0.59888 1.00000
  Hg4 Hg 0.00000 0.00000 0.79604 1.00000
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