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ErAl7Fe5

Alexandria ALEX

Alex-ID: agm005254227 · Space group: Imm2 (#44)

Basic Information

Formula
ErAl7Fe5
Alex-ID
agm005254227
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
185.98
ų
Cell a
6.5873
Å
Cell b
6.5873
Å
Cell c
6.5873
Å
α angle
135.29
°
β angle
98.43
°
γ angle
98.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErAl7Fe5
Er
1.00 · 7.7%
Al
7.00 · 53.8%
Fe
5.00 · 38.5%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.3966
eV/atom
Corrected total energy
-78.2515
eV
Raw total energy
-78.2515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
8.9127
Total magnetisation
8.0140
μB

Additional Information

Prototype ID

AB5C7_7_spg44

Decomposition

Er(AlFe)6 Er(Al2Fe)4

Computed at

2023-05-06 12:43:19.211665

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: agm005254227).

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 agm005254227
data_agm005254227
_cell_length_a     6.58726
_cell_length_b     6.58726
_cell_length_c     6.58726
_cell_angle_alpha  135.29015
_cell_angle_beta   98.42587
_cell_angle_gamma  98.20943
_cell_volume       185.97622
_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 0.00535 0.00000 0.00535 1.00000
  Al1 Al 0.66034 0.00000 0.66034 1.00000
  Al2 Al 0.33946 0.00000 0.33946 1.00000
  Al3 Al 0.33325 0.34189 0.99136 1.00000
  Al4 Al 0.64947 0.65811 0.99136 1.00000
  Al5 Al 0.77387 0.50000 0.27387 1.00000
  Al6 Al 0.79574 0.29104 0.50470 1.00000
  Al7 Al 0.21366 0.70896 0.50470 1.00000
  Fe1 Fe 0.49897 0.00290 0.00109 1.00000
  Fe2 Fe 0.49897 0.49788 0.49606 1.00000
  Fe3 Fe 0.99818 0.50212 0.00109 1.00000
  Fe4 Fe 0.99818 0.99710 0.49606 1.00000
  Fe5 Fe 0.23456 0.50000 0.73456 1.00000
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