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ZrInHg2

Alexandria ALEX

Alex-ID: agm092997229 · Space group: P4_2/mmc (#131)

Basic Information

Formula
ZrInHg2
Alex-ID
agm092997229
Elements
3
Sites
8
Space group
P4_2/mmc (#131)
Crystal system
tetragonal
Volume
175.70
ų
Cell a
4.4579
Å
Cell b
4.4579
Å
Cell c
8.8410
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrInHg2
Zr
2.00 · 25.0%
In
2.00 · 25.0%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
-0.1269
eV/atom
Corrected total energy
-25.0947
eV
Raw total energy
-25.0947
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
2.8881
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_157_spg9

Decomposition

ZrIn Hg

Computed at

2025-07-01 15:17:05

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: agm092997229).

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 agm092997229
data_agm092997229
_cell_length_a     4.45793
_cell_length_b     4.45793
_cell_length_c     8.84098
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.69817
_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 0.00000 0.00000 0.25000 1.00000
  Zr2 Zr 0.00000 0.00000 0.75000 1.00000
  In1 In 0.00000 0.50000 0.00000 1.00000
  In2 In 0.50000 0.00000 0.50000 1.00000
  Hg1 Hg 0.50000 0.50000 0.25000 1.00000
  Hg2 Hg 0.50000 0.50000 0.75000 1.00000
  Hg3 Hg 0.00000 0.50000 0.50000 1.00000
  Hg4 Hg 0.50000 0.00000 0.00000 1.00000
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