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Er6AlFe2

Alexandria ALEX

Alex-ID: agm005707451 · Space group: Immm (#71)

Basic Information

Formula
Er6AlFe2
Alex-ID
agm005707451
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
432.72
ų
Cell a
8.2580
Å
Cell b
8.2580
Å
Cell c
8.2580
Å
α angle
106.68
°
β angle
110.50
°
γ angle
111.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6AlFe2
Er
12.00 · 66.7%
Al
2.00 · 11.1%
Fe
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1496
eV/atom
Corrected total energy
-98.7885
eV
Raw total energy
-98.7885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
18.1730
Total magnetisation
3.8041
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Er6AlFe2

Computed at

2023-07-06 11:20:15.435028

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: agm005707451).

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 agm005707451
data_agm005707451
_cell_length_a     8.25798
_cell_length_b     8.25798
_cell_length_c     8.25798
_cell_angle_alpha  106.67637
_cell_angle_beta   110.49923
_cell_angle_gamma  111.27470
_cell_volume       432.72047
_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 0.52795 0.71514 0.81280 1.00000
  Er2 Er 0.47205 0.28485 0.18720 1.00000
  Er3 Er 0.09766 0.28486 0.81280 1.00000
  Er4 Er 0.90234 0.71515 0.18720 1.00000
  Er5 Er 0.79227 0.76809 0.56036 1.00000
  Er6 Er 0.20773 0.23191 0.43964 1.00000
  Er7 Er 0.20773 0.76809 0.97582 1.00000
  Er8 Er 0.79227 0.23191 0.02418 1.00000
  Er9 Er 0.70393 0.39000 0.68607 1.00000
  Er10 Er 0.29607 0.61000 0.31393 1.00000
  Er11 Er 0.29607 0.98214 0.68607 1.00000
  Er12 Er 0.70393 0.01786 0.31393 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.39007 0.89007 1.00000
  Fe2 Fe 0.50000 0.60993 0.10993 1.00000
  Fe3 Fe 0.61833 0.00000 0.61833 1.00000
  Fe4 Fe 0.38167 1.00000 0.38167 1.00000
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