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Er3(Hg2Au)2

Alexandria ALEX

Alex-ID: agm005686805 · Space group: C2/c (#15)

Basic Information

Formula
Er3(Hg2Au)2
Alex-ID
agm005686805
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
420.21
ų
Cell a
5.3020
Å
Cell b
9.0772
Å
Cell c
9.0772
Å
α angle
77.77
°
β angle
82.09
°
γ angle
82.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3(Hg2Au)2
Er
6.00 · 33.3%
Hg
8.00 · 44.4%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0421
eV/atom
Formation energy
-0.4938
eV/atom
Corrected total energy
-52.2632
eV
Raw total energy
-52.2632
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
8.4276
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_422_spg15

Decomposition

Er3Hg3Au2 ErHg3 ErHgAu

Computed at

2023-06-27 00:02:22.161697

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: agm005686805).

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 agm005686805
data_agm005686805
_cell_length_a     5.30197
_cell_length_b     9.07723
_cell_length_c     9.07723
_cell_angle_alpha  77.76514
_cell_angle_beta   82.08976
_cell_angle_gamma  82.08976
_cell_volume       420.21484
_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 0.07855 0.96013 0.69786 1.00000
  Er2 Er 0.42145 0.30214 0.03987 1.00000
  Er3 Er 0.92145 0.03987 0.30214 1.00000
  Er4 Er 0.57855 0.69786 0.96013 1.00000
  Er5 Er 0.25000 0.38471 0.61529 1.00000
  Er6 Er 0.75000 0.61529 0.38471 1.00000
  Hg1 Hg 0.52495 0.07032 0.81671 1.00000
  Hg2 Hg 0.97505 0.18329 0.92968 1.00000
  Hg3 Hg 0.47505 0.92968 0.18329 1.00000
  Hg4 Hg 0.02495 0.81671 0.07032 1.00000
  Hg5 Hg 0.63341 0.83641 0.60042 1.00000
  Hg6 Hg 0.86659 0.39958 0.16359 1.00000
  Hg7 Hg 0.36659 0.16359 0.39958 1.00000
  Hg8 Hg 0.13341 0.60042 0.83641 1.00000
  Au1 Au 0.18801 0.73921 0.47848 1.00000
  Au2 Au 0.31199 0.52152 0.26079 1.00000
  Au3 Au 0.81199 0.26079 0.52152 1.00000
  Au4 Au 0.68801 0.47848 0.73921 1.00000
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