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Er4Hg8Au

Alexandria ALEX

Alex-ID: agm098050841 · Space group: Pm (#6)

Basic Information

Formula
Er4Hg8Au
Alex-ID
agm098050841
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
317.54
ų
Cell a
5.0978
Å
Cell b
8.8834
Å
Cell c
8.1475
Å
α angle
59.39
°
β angle
90.04
°
γ angle
89.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Hg8Au
Er
4.00 · 30.8%
Hg
8.00 · 61.5%
Au
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0813
eV/atom
Formation energy
-0.3109
eV/atom
Corrected total energy
-28.4582
eV
Raw total energy
-28.4582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2719
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1470_spg6

Decomposition

Er3Hg3Au2 Er3Hg5 ErHg3

Computed at

2025-06-15 06:20:23

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: agm098050841).

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 agm098050841
data_agm098050841
_cell_length_a     5.09784
_cell_length_b     8.88343
_cell_length_c     8.14747
_cell_angle_alpha  59.38662
_cell_angle_beta   90.03953
_cell_angle_gamma  89.89239
_cell_volume       317.54156
_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 0.84610 0.98702 0.00322 1.00000
  Er2 Er 0.34604 0.58223 0.03774 1.00000
  Er3 Er 0.84565 0.46175 0.69058 1.00000
  Er4 Er 0.34733 0.07290 0.40464 1.00000
  Hg1 Hg 0.84677 0.26008 0.15043 1.00000
  Hg2 Hg 0.84647 0.58363 0.24780 1.00000
  Hg3 Hg 0.34440 0.67374 0.63381 1.00000
  Hg4 Hg 0.84703 0.16942 0.55838 1.00000
  Hg5 Hg 0.34683 0.81698 0.23805 1.00000
  Hg6 Hg 0.34649 0.38331 0.50343 1.00000
  Hg7 Hg 0.34650 0.26364 0.94518 1.00000
  Hg8 Hg 0.84446 0.77043 0.76936 1.00000
  Au1 Au 0.34593 0.97488 0.81737 1.00000
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