Navigation

HEAS Data Platform · Materials Science Database

Cr8Hg

Alexandria ALEX

Alex-ID: agm005502133 · Space group: I4/mmm (#139)

Basic Information

Formula
Cr8Hg
Alex-ID
agm005502133
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
115.57
ų
Cell a
5.6521
Å
Cell b
5.6521
Å
Cell c
5.6521
Å
α angle
97.92
°
β angle
97.92
°
γ angle
136.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr8Hg
Cr
8.00 · 88.9%
Hg
1.00 · 11.1%

Energy & Stability

Energy above hull
0.5119
eV/atom
Formation energy
0.5119
eV/atom
Corrected total energy
-72.7413
eV
Raw total energy
-72.7413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
11.7130
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB8_5_spg139

Decomposition

Hg Cr

Computed at

2023-03-19 13:02:23.732873

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: agm005502133).

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 agm005502133
data_agm005502133
_cell_length_a     5.65215
_cell_length_b     5.65215
_cell_length_c     5.65215
_cell_angle_alpha  97.91682
_cell_angle_beta   97.91682
_cell_angle_gamma  136.42971
_cell_volume       115.56702
_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 0.65028 0.00000 0.65028 1.00000
  Cr2 Cr 0.34972 0.00000 0.34972 1.00000
  Cr3 Cr 0.00000 0.65028 0.65028 1.00000
  Cr4 Cr 0.67296 0.67296 0.34592 1.00000
  Cr5 Cr 0.32704 0.67296 0.00000 1.00000
  Cr6 Cr 0.00000 0.34972 0.34972 1.00000
  Cr7 Cr 0.67296 0.32704 0.00000 1.00000
  Cr8 Cr 0.32704 0.32704 0.65408 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
Get direct link