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Er3Al2Hg3

Alexandria ALEX

Alex-ID: agm005580368 · Space group: Cmcm (#63)

Basic Information

Formula
Er3Al2Hg3
Alex-ID
agm005580368
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
373.61
ų
Cell a
4.5165
Å
Cell b
5.9595
Å
Cell c
14.9992
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Al2Hg3
Er
6.00 · 37.5%
Al
4.00 · 25.0%
Hg
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0587
eV/atom
Formation energy
-0.3878
eV/atom
Corrected total energy
-50.7302
eV
Raw total energy
-50.7302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6509
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_158_spg63

Decomposition

ErAlHg ErHg

Computed at

2023-06-05 09:32:45.802564

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: agm005580368).

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 agm005580368
data_agm005580368
_cell_length_a     4.51654
_cell_length_b     5.95946
_cell_length_c     14.99925
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.26798
_cell_volume       373.61294
_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 0.91882 0.83765 0.38849 1.00000
  Er2 Er 0.08118 0.16235 0.88849 1.00000
  Er3 Er 0.91882 0.83765 0.11151 1.00000
  Er4 Er 0.08118 0.16235 0.61151 1.00000
  Er5 Er 0.63848 0.27696 0.25000 1.00000
  Er6 Er 0.36152 0.72304 0.75000 1.00000
  Al1 Al 0.79230 0.58461 0.89133 1.00000
  Al2 Al 0.20770 0.41539 0.39133 1.00000
  Al3 Al 0.79230 0.58461 0.60867 1.00000
  Al4 Al 0.20770 0.41539 0.10867 1.00000
  Hg1 Hg 0.62317 0.24635 0.46287 1.00000
  Hg2 Hg 0.37683 0.75365 0.96287 1.00000
  Hg3 Hg 0.62317 0.24635 0.03713 1.00000
  Hg4 Hg 0.37683 0.75365 0.53713 1.00000
  Hg5 Hg 0.36178 0.72355 0.25000 1.00000
  Hg6 Hg 0.63822 0.27645 0.75000 1.00000
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