Navigation

HEAS Data Platform · Materials Science Database

ErSc5Hg6

Alexandria ALEX

Alex-ID: agm031865643 · Space group: C2/m (#12)

Basic Information

Formula
ErSc5Hg6
Alex-ID
agm031865643
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
268.99
ų
Cell a
7.9417
Å
Cell b
7.9417
Å
Cell c
8.6983
Å
α angle
56.87
°
β angle
56.87
°
γ angle
36.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErSc5Hg6
Er
1.00 · 8.3%
Sc
5.00 · 41.7%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-0.4032
eV/atom
Corrected total energy
-43.2248
eV
Raw total energy
-43.2248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
12.2284
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

AB5C6_248_spg2

Decomposition

ErSc5Hg6

Computed at

2024-11-13 14:44:08.051987

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: agm031865643).

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 agm031865643
data_agm031865643
_cell_length_a     7.94171
_cell_length_b     7.94171
_cell_length_c     8.69833
_cell_angle_alpha  56.86680
_cell_angle_beta   56.86680
_cell_angle_gamma  36.86198
_cell_volume       268.99475
_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 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.83037 0.83037 0.33443 1.00000
  Sc2 Sc 0.16963 0.16963 0.66557 1.00000
  Sc3 Sc 0.50000 0.50000 0.00000 1.00000
  Sc4 Sc 0.66874 0.66874 0.16249 1.00000
  Sc5 Sc 0.33126 0.33126 0.83751 1.00000
  Hg1 Hg 0.58499 0.58499 0.58837 1.00000
  Hg2 Hg 0.74632 0.74632 0.75365 1.00000
  Hg3 Hg 0.41501 0.41501 0.41163 1.00000
  Hg4 Hg 0.91732 0.91732 0.92181 1.00000
  Hg5 Hg 0.25368 0.25368 0.24635 1.00000
  Hg6 Hg 0.08268 0.08268 0.07819 1.00000
Get direct link