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Zr6InHg

Alexandria ALEX

Alex-ID: agm005775058 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Zr6InHg
Alex-ID
agm005775058
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
177.33
ų
Cell a
4.4601
Å
Cell b
4.4601
Å
Cell c
8.9140
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6InHg
Zr
6.00 · 75.0%
In
1.00 · 12.5%
Hg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0171
eV/atom
Formation energy
-0.1847
eV/atom
Corrected total energy
-55.8967
eV
Raw total energy
-55.8967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7161
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_19_spg123

Decomposition

Zr6InHg

Computed at

2023-07-25 09:58:00.885520

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: agm005775058).

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 agm005775058
data_agm005775058
_cell_length_a     4.46014
_cell_length_b     4.46014
_cell_length_c     8.91403
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       177.32521
_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 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.50000 0.50000 0.50000 1.00000
  Zr3 Zr 0.50000 0.00000 0.25066 1.00000
  Zr4 Zr 0.50000 0.00000 0.74934 1.00000
  Zr5 Zr 0.00000 0.50000 0.25066 1.00000
  Zr6 Zr 0.00000 0.50000 0.74934 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
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