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Er6Al2In

Alexandria ALEX

Alex-ID: agm005807719 · Space group: Immm (#71)

Basic Information

Formula
Er6Al2In
Alex-ID
agm005807719
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
492.00
ų
Cell a
8.6308
Å
Cell b
8.6308
Å
Cell c
8.6308
Å
α angle
104.43
°
β angle
112.74
°
γ angle
111.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Al2In
Er
12.00 · 66.7%
Al
4.00 · 22.2%
In
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0147
eV/atom
Formation energy
-0.2977
eV/atom
Corrected total energy
-80.6349
eV
Raw total energy
-80.6349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
12.5250
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Er2Al Er2In

Computed at

2023-07-06 10:22:24.209734

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: agm005807719).

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 agm005807719
data_agm005807719
_cell_length_a     8.63084
_cell_length_b     8.63084
_cell_length_c     8.63084
_cell_angle_alpha  104.42912
_cell_angle_beta   112.74467
_cell_angle_gamma  111.35790
_cell_volume       492.00257
_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 0.54014 0.72502 0.81513 1.00000
  Er2 Er 0.45986 0.27498 0.18487 1.00000
  Er3 Er 0.09011 0.27498 0.81513 1.00000
  Er4 Er 0.90989 0.72502 0.18487 1.00000
  Er5 Er 0.79772 0.75620 0.55392 1.00000
  Er6 Er 0.20228 0.24380 0.44608 1.00000
  Er7 Er 0.20228 0.75620 0.95847 1.00000
  Er8 Er 0.79772 0.24380 0.04153 1.00000
  Er9 Er 0.70854 0.38787 0.67933 1.00000
  Er10 Er 0.29146 0.61213 0.32067 1.00000
  Er11 Er 0.29146 0.97079 0.67933 1.00000
  Er12 Er 0.70854 0.02921 0.32067 1.00000
  Al1 Al 0.50000 0.37823 0.87823 1.00000
  Al2 Al 0.50000 0.62177 0.12177 1.00000
  Al3 Al 0.64371 0.00000 0.64371 1.00000
  Al4 Al 0.35629 1.00000 0.35629 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
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