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CrHg2

Alexandria ALEX

Alex-ID: agm005444152 · Space group: I4_1/amd (#141)

Basic Information

Formula
CrHg2
Alex-ID
agm005444152
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
127.17
ų
Cell a
13.0719
Å
Cell b
13.0719
Å
Cell c
13.0719
Å
α angle
166.19
°
β angle
166.19
°
γ angle
19.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrHg2
Cr
2.00 · 33.3%
Hg
4.00 · 66.7%

Energy & Stability

Energy above hull
0.4279
eV/atom
Formation energy
0.4279
eV/atom
Corrected total energy
-18.1233
eV
Raw total energy
-18.1233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
3.5888
Total magnetisation
8.1437
μB

Additional Information

Prototype ID

AB2_62_spg141

Decomposition

Hg Cr

Computed at

2023-03-20 16:27:33.664239

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: agm005444152).

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 agm005444152
data_agm005444152
_cell_length_a     13.07188
_cell_length_b     13.07188
_cell_length_c     13.07188
_cell_angle_alpha  166.19489
_cell_angle_beta   166.19489
_cell_angle_gamma  19.57119
_cell_volume       127.16897
_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 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.75000 0.25000 0.50000 1.00000
  Hg1 Hg 0.32426 0.82426 0.50000 1.00000
  Hg2 Hg 0.17574 0.67574 0.50000 1.00000
  Hg3 Hg 0.57426 0.57426 0.00000 1.00000
  Hg4 Hg 0.42574 0.42574 0.00000 1.00000
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