Navigation

HEAS Data Platform · Materials Science Database

ErHg5

Alexandria ALEX

Alex-ID: agm005545595 · Space group: C2/m (#12)

Basic Information

Formula
ErHg5
Alex-ID
agm005545595
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.74
ų
Cell a
4.3040
Å
Cell b
5.7728
Å
Cell c
6.8238
Å
α angle
109.55
°
β angle
90.00
°
γ angle
111.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErHg5
Er
1.00 · 16.7%
Hg
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
-0.1376
eV/atom
Corrected total energy
-7.1934
eV
Raw total energy
-7.1934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9318
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_9_spg12

Decomposition

ErHg3 Hg

Computed at

2023-05-29 04:34:50.021970

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: agm005545595).

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 agm005545595
data_agm005545595
_cell_length_a     4.30398
_cell_length_b     5.77283
_cell_length_c     6.82384
_cell_angle_alpha  109.55195
_cell_angle_beta   90.00000
_cell_angle_gamma  111.88713
_cell_volume       146.73683
_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
  Er1 Er 0.69447 0.38893 0.88889 1.00000
  Hg1 Hg 0.03104 0.06207 0.05885 1.00000
  Hg2 Hg 0.69436 0.38873 0.38882 1.00000
  Hg3 Hg 0.35790 0.71581 0.71892 1.00000
  Hg4 Hg 0.36432 0.72864 0.21634 1.00000
  Hg5 Hg 0.02458 0.04915 0.56151 1.00000
Get direct link