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ZnCr2Hg

Alexandria ALEX

Alex-ID: agm002820140 · Space group: I-42d (#122)

Basic Information

Formula
ZnCr2Hg
Alex-ID
agm002820140
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
128.82
ų
Cell a
3.6716
Å
Cell b
3.6716
Å
Cell c
9.9019
Å
α angle
79.32
°
β angle
79.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCr2Hg
Cr
4.00 · 50.0%
Zn
2.00 · 25.0%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8697
eV/atom
Formation energy
0.8697
eV/atom
Corrected total energy
-34.8144
eV
Raw total energy
-34.8144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0334
eV
DOS at Fermi level
10.7200
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Zn Cr Hg

Computed at

2017-01-17 16:32:47

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: agm002820140).

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 agm002820140
data_agm002820140
_cell_length_a     3.67163
_cell_length_b     3.67163
_cell_length_c     9.90188
_cell_angle_alpha  79.31549
_cell_angle_beta   79.31549
_cell_angle_gamma  90.00000
_cell_volume       128.81609
_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
  Cr1 Cr 0.55740 0.12500 0.25000 1.00000
  Cr2 Cr 0.19260 0.62500 0.25000 1.00000
  Cr3 Cr 0.37500 0.44260 0.75000 1.00000
  Cr4 Cr 0.87500 0.80740 0.75000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.25000 0.75000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.75000 0.25000 0.50000 1.00000
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