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ZnInHg

Alexandria ALEX

Alex-ID: agm005603068 · Space group: P1 (#1)

Basic Information

Formula
ZnInHg
Alex-ID
agm005603068
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
135.53
ų
Cell a
5.4415
Å
Cell b
5.8227
Å
Cell c
5.8117
Å
α angle
75.88
°
β angle
61.72
°
γ angle
56.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnInHg
Zn
2.00 · 33.3%
In
2.00 · 33.3%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0768
eV/atom
Formation energy
0.0768
eV/atom
Corrected total energy
-8.3568
eV
Raw total energy
-8.3568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0463
eV
DOS at Fermi level
1.5478
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_222_spg69

Decomposition

Zn In Hg

Computed at

2023-06-18 15:30:00.929823

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: agm005603068).

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 agm005603068
data_agm005603068
_cell_length_a     5.44145
_cell_length_b     5.82273
_cell_length_c     5.81167
_cell_angle_alpha  75.88475
_cell_angle_beta   61.71854
_cell_angle_gamma  56.71820
_cell_volume       135.52787
_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
  Zn1 Zn 0.99398 0.97232 0.59957 1.00000
  Zn2 Zn 0.50544 0.97507 0.57752 1.00000
  In1 In 0.38519 0.17668 0.09635 1.00000
  In2 In 0.88772 0.47997 0.79720 1.00000
  Hg1 Hg 0.58933 0.47449 0.41231 1.00000
  Hg2 Hg 0.09373 0.79749 0.09065 1.00000
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