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Er8Al2In3

Alexandria ALEX

Alex-ID: agm003356554 · Space group: Cmmm (#65)

Basic Information

Formula
Er8Al2In3
Alex-ID
agm003356554
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
366.04
ų
Cell a
5.3545
Å
Cell b
8.8186
Å
Cell c
8.9181
Å
α angle
119.63
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8Al2In3
Er
8.00 · 61.5%
Al
2.00 · 15.4%
In
3.00 · 23.1%

Energy & Stability

Energy above hull
0.2156
eV/atom
Formation energy
-0.1490
eV/atom
Corrected total energy
-54.2400
eV
Raw total energy
-54.2400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5323
Total magnetisation
-0.0037
μB

Additional Information

Prototype ID

A2B3C8_145_spg65

Decomposition

ErAl Er2In

Computed at

2022-02-03 05:03:57.971184

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: agm003356554).

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 agm003356554
data_agm003356554
_cell_length_a     5.35451
_cell_length_b     8.81863
_cell_length_c     8.91812
_cell_angle_alpha  119.63198
_cell_angle_beta   90.00061
_cell_angle_gamma  89.99994
_cell_volume       366.03529
_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 0.00001 0.68464 0.36928 1.00000
  Er2 Er 0.99999 0.31536 0.63072 1.00000
  Er3 Er 0.00002 0.10974 0.21948 1.00000
  Er4 Er 0.99998 0.89026 0.78052 1.00000
  Er5 Er 0.49998 0.58778 0.75289 1.00000
  Er6 Er 0.49998 0.16511 0.75289 1.00000
  Er7 Er 0.50002 0.83489 0.24711 1.00000
  Er8 Er 0.50002 0.41222 0.24711 1.00000
  Al1 Al 0.50001 0.22347 0.44693 1.00000
  Al2 Al 0.49999 0.77653 0.55307 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.00000 0.32139 0.00001 1.00000
  In3 In 1.00000 0.67861 0.99999 1.00000
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