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ErAl3Fe2

Alexandria ALEX

Alex-ID: agm034802936 · Space group: Cmmm (#65)

Basic Information

Formula
ErAl3Fe2
Alex-ID
agm034802936
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
96.56
ų
Cell a
5.3011
Å
Cell b
5.3011
Å
Cell c
4.0734
Å
α angle
90.00
°
β angle
90.00
°
γ angle
122.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErAl3Fe2
Er
1.00 · 16.7%
Al
3.00 · 50.0%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0728
eV/atom
Formation energy
-0.3419
eV/atom
Corrected total energy
-34.7763
eV
Raw total energy
-34.7763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
4.9995
Total magnetisation
2.9498
μB

Additional Information

Prototype ID

AB2C3_407_spg38

Decomposition

ErAlFe2 Er(AlFe)6 ErAl2

Computed at

2024-09-13 13:55:17.844822

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: agm034802936).

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 agm034802936
data_agm034802936
_cell_length_a     5.30109
_cell_length_b     5.30109
_cell_length_c     4.07341
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  122.48338
_cell_volume       96.56026
_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 0.00000 1.00000
  Al1 Al 0.18759 0.81241 0.00000 1.00000
  Al2 Al 0.81241 0.18759 0.00000 1.00000
  Al3 Al 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
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