Navigation

HEAS Data Platform · Materials Science Database

CrHg2Cl

Alexandria ALEX

Alex-ID: agm002054875 · Space group: Cm (#8)

Basic Information

Formula
CrHg2Cl
Alex-ID
agm002054875
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
231.22
ų
Cell a
4.6369
Å
Cell b
4.8396
Å
Cell c
10.8369
Å
α angle
77.02
°
β angle
77.68
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrHg2Cl
Cr
2.00 · 25.0%
Hg
4.00 · 50.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3379
eV/atom
Formation energy
-0.1841
eV/atom
Corrected total energy
-24.6707
eV
Raw total energy
-24.6707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
2.5371
Total magnetisation
8.9796
μB

Additional Information

Prototype ID

ABC2_4505_spg8

Decomposition

Cr Hg CrCl3

Computed at

2021-10-24 04:24:27

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: agm002054875).

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 agm002054875
data_agm002054875
_cell_length_a     4.63686
_cell_length_b     4.83962
_cell_length_c     10.83693
_cell_angle_alpha  77.01732
_cell_angle_beta   77.68123
_cell_angle_gamma  89.99244
_cell_volume       231.22314
_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 0.08476 0.42000 0.82169 1.00000
  Cr2 Cr 0.93070 0.26865 0.12916 1.00000
  Hg1 Hg 0.16810 0.00364 0.65499 1.00000
  Hg2 Hg 0.78445 0.12970 0.41997 1.00000
  Hg3 Hg 0.26594 0.60373 0.45577 1.00000
  Hg4 Hg 0.00645 0.84119 0.97822 1.00000
  Cl1 Cl 0.41259 0.20221 0.16558 1.00000
  Cl2 Cl 0.60714 0.44295 0.77696 1.00000
Get direct link