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ErFeRe

Alexandria ALEX

Alex-ID: agm005698035 · Space group: Imma (#74)

Basic Information

Formula
ErFeRe
Alex-ID
agm005698035
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
102.96
ų
Cell a
5.2782
Å
Cell b
5.2844
Å
Cell c
5.2844
Å
α angle
58.40
°
β angle
60.04
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErFeRe
Er
2.00 · 33.3%
Fe
2.00 · 33.3%
Re
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0537
eV/atom
Formation energy
-0.1425
eV/atom
Corrected total energy
-51.8022
eV
Raw total energy
-51.8022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
6.3832
Total magnetisation
3.2772
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

ErFe2 ErRe2

Computed at

2023-06-17 07:38:53.627558

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: agm005698035).

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 agm005698035
data_agm005698035
_cell_length_a     5.27816
_cell_length_b     5.28440
_cell_length_c     5.28440
_cell_angle_alpha  58.39535
_cell_angle_beta   60.03903
_cell_angle_gamma  60.03903
_cell_volume       102.95877
_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 0.87393 0.37607 0.37607 1.00000
  Er2 Er 0.12607 0.62393 0.62393 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Re1 Re 0.50000 0.50000 0.00000 1.00000
  Re2 Re 0.50000 0.00000 0.50000 1.00000
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