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ErAlFe

Alexandria ALEX

Alex-ID: agm005692140 · Space group: Imma (#74)

Basic Information

Formula
ErAlFe
Alex-ID
agm005692140
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
105.48
ų
Cell a
5.2746
Å
Cell b
5.2746
Å
Cell c
5.2746
Å
α angle
92.01
°
β angle
118.08
°
γ angle
119.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErAlFe
Er
2.00 · 33.3%
Al
2.00 · 33.3%
Fe
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-0.3206
eV/atom
Corrected total energy
-35.4660
eV
Raw total energy
-35.4659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
5.6921
Total magnetisation
3.0540
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

ErAl ErAlFe2

Computed at

2023-06-16 20:22:27.750183

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: agm005692140).

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 agm005692140
data_agm005692140
_cell_length_a     5.27463
_cell_length_b     5.27463
_cell_length_c     5.27463
_cell_angle_alpha  92.01391
_cell_angle_beta   118.07798
_cell_angle_gamma  119.61603
_cell_volume       105.48254
_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 0.25000 0.11444 0.86444 1.00000
  Er2 Er 0.75000 0.88556 0.13556 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 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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