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Er12Al5Hg2

Alexandria ALEX

Alex-ID: agm003372013 · Space group: C2/m (#12)

Basic Information

Formula
Er12Al5Hg2
Alex-ID
agm003372013
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
516.84
ų
Cell a
8.3685
Å
Cell b
8.5553
Å
Cell c
8.2841
Å
α angle
87.84
°
β angle
90.00
°
γ angle
119.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er12Al5Hg2
Er
12.00 · 63.2%
Al
5.00 · 26.3%
Hg
2.00 · 10.5%

Energy & Stability

Energy above hull
0.2555
eV/atom
Formation energy
-0.0820
eV/atom
Corrected total energy
-75.7626
eV
Raw total energy
-75.7626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.7177
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

A2B5C12_50_spg12

Decomposition

ErAl Er2Al Er2Hg

Computed at

2022-02-06 13:36:56.109449

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: agm003372013).

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 agm003372013
data_agm003372013
_cell_length_a     8.36851
_cell_length_b     8.55527
_cell_length_c     8.28406
_cell_angle_alpha  87.84284
_cell_angle_beta   90.00000
_cell_angle_gamma  119.28045
_cell_volume       516.83807
_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 0.94088 0.88175 0.16190 1.00000
  Er2 Er 0.02545 0.65354 0.84150 1.00000
  Er3 Er 0.62809 0.65354 0.84150 1.00000
  Er4 Er 0.13582 0.71723 0.41644 1.00000
  Er5 Er 0.58140 0.71723 0.41644 1.00000
  Er6 Er 0.46114 0.92228 0.69918 1.00000
  Er7 Er 0.53886 0.07772 0.30082 1.00000
  Er8 Er 0.86418 0.28277 0.58356 1.00000
  Er9 Er 0.41860 0.28277 0.58356 1.00000
  Er10 Er 0.97455 0.34646 0.15850 1.00000
  Er11 Er 0.37191 0.34646 0.15850 1.00000
  Er12 Er 0.05912 0.11825 0.83810 1.00000
  Al1 Al 0.25651 0.51303 0.68876 1.00000
  Al2 Al 0.34715 0.69431 0.07760 1.00000
  Al3 Al 0.00000 0.00000 0.50000 1.00000
  Al4 Al 0.65285 0.30569 0.92240 1.00000
  Al5 Al 0.74349 0.48697 0.31124 1.00000
  Hg1 Hg 0.69411 0.00000 0.00000 1.00000
  Hg2 Hg 0.30589 1.00000 1.00000 1.00000
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