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Cr2Hg2Cl

Alexandria ALEX

Alex-ID: agm005406895 · Space group: I4/mmm (#139)

Basic Information

Formula
Cr2Hg2Cl
Alex-ID
agm005406895
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
119.36
ų
Cell a
7.3670
Å
Cell b
7.3670
Å
Cell c
7.3670
Å
α angle
146.81
°
β angle
146.81
°
γ angle
47.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Hg2Cl
Cr
2.00 · 40.0%
Hg
2.00 · 40.0%
Cl
1.00 · 20.0%

Energy & Stability

Energy above hull
0.8609
eV/atom
Formation energy
0.4433
eV/atom
Corrected total energy
-19.0058
eV
Raw total energy
-19.0058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0235
eV
DOS at Fermi level
2.8917
Total magnetisation
9.2961
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Cr Hg CrCl3

Computed at

2023-03-17 12:16:22.182901

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: agm005406895).

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 agm005406895
data_agm005406895
_cell_length_a     7.36695
_cell_length_b     7.36695
_cell_length_c     7.36695
_cell_angle_alpha  146.80691
_cell_angle_beta   146.80691
_cell_angle_gamma  47.64977
_cell_volume       119.35800
_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 0.25000 0.75000 0.50000 1.00000
  Cr2 Cr 0.75000 0.25000 0.50000 1.00000
  Hg1 Hg 0.60533 0.60533 0.00000 1.00000
  Hg2 Hg 0.39467 0.39467 0.00000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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