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Er2Fe3Cu

Alexandria ALEX

Alex-ID: agm003200577 · Space group: R-3m (#166)

Basic Information

Formula
Er2Fe3Cu
Alex-ID
agm003200577
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
95.50
ų
Cell a
5.1970
Å
Cell b
5.1970
Å
Cell c
5.1970
Å
α angle
58.35
°
β angle
58.35
°
γ angle
58.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Fe3Cu
Er
2.00 · 33.3%
Fe
3.00 · 50.0%
Cu
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0678
eV/atom
Formation energy
-0.0866
eV/atom
Corrected total energy
-39.1933
eV
Raw total energy
-39.1933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7834
Total magnetisation
4.9747
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

ErFe3 ErCu

Computed at

2021-12-03 00:54:01.794139

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: agm003200577).

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 agm003200577
data_agm003200577
_cell_length_a     5.19695
_cell_length_b     5.19695
_cell_length_c     5.19695
_cell_angle_alpha  58.35004
_cell_angle_beta   58.35004
_cell_angle_gamma  58.35004
_cell_volume       95.50093
_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 0.12290 0.12290 0.12290 1.00000
  Er2 Er 0.87710 0.87710 0.87710 1.00000
  Fe1 Fe 0.50000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  Fe3 Fe 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
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