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Er3Al8Fe3

Alexandria ALEX

Alex-ID: agm005689643 · Space group: Immm (#71)

Basic Information

Formula
Er3Al8Fe3
Alex-ID
agm005689643
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
245.31
ų
Cell a
4.2802
Å
Cell b
7.9845
Å
Cell c
7.9845
Å
α angle
72.38
°
β angle
74.45
°
γ angle
74.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Al8Fe3
Er
3.00 · 21.4%
Al
8.00 · 57.1%
Fe
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0726
eV/atom
Formation energy
-0.3823
eV/atom
Corrected total energy
-74.3932
eV
Raw total energy
-74.3932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0192
eV
DOS at Fermi level
7.4743
Total magnetisation
5.0771
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

Er(AlFe)6 ErAl2

Computed at

2023-06-29 09:26:18.946219

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: agm005689643).

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 agm005689643
data_agm005689643
_cell_length_a     4.28018
_cell_length_b     7.98455
_cell_length_c     7.98455
_cell_angle_alpha  72.37989
_cell_angle_beta   74.45300
_cell_angle_gamma  74.45299
_cell_volume       245.31118
_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 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.80053 0.19947 0.19947 1.00000
  Er3 Er 0.19947 0.80053 0.80053 1.00000
  Al1 Al 0.62083 0.08722 0.67111 1.00000
  Al2 Al 0.37917 0.91278 0.32889 1.00000
  Al3 Al 0.62083 0.67111 0.08722 1.00000
  Al4 Al 0.37917 0.32889 0.91278 1.00000
  Al5 Al 0.85065 0.79155 0.50716 1.00000
  Al6 Al 0.14935 0.20845 0.49284 1.00000
  Al7 Al 0.85065 0.50716 0.79155 1.00000
  Al8 Al 0.14935 0.49284 0.20845 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.83293 0.16707 1.00000
  Fe3 Fe 1.00000 0.16707 0.83293 1.00000
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