Navigation

HEAS Data Platform · Materials Science Database

CrHg3

Alexandria ALEX

Alex-ID: agm002145409 · Space group: P6_3/mmc (#194)

Basic Information

Formula
CrHg3
Alex-ID
agm002145409
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
170.34
ų
Cell a
4.8508
Å
Cell b
6.3679
Å
Cell c
6.3677
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrHg3
Cr
2.00 · 25.0%
Hg
6.00 · 75.0%

Energy & Stability

Energy above hull
0.3815
eV/atom
Formation energy
0.3815
eV/atom
Corrected total energy
-18.3602
eV
Raw total energy
-18.3602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.0668
Total magnetisation
8.4835
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

Hg Cr

Computed at

2018-05-28 13:42:52

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: agm002145409).

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 agm002145409
data_agm002145409
_cell_length_a     4.85079
_cell_length_b     6.36791
_cell_length_c     6.36771
_cell_angle_alpha  120.00295
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       170.33752
_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 0.66662 0.33334 1.00000
  Cr2 Cr 0.75000 0.33338 0.66666 1.00000
  Hg1 Hg 0.75000 0.82884 0.17119 1.00000
  Hg2 Hg 0.75000 0.34234 0.17117 1.00000
  Hg3 Hg 0.75000 0.82887 0.65770 1.00000
  Hg4 Hg 0.25000 0.17116 0.82881 1.00000
  Hg5 Hg 0.25000 0.65766 0.82883 1.00000
  Hg6 Hg 0.25000 0.17113 0.34230 1.00000
Get direct link