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Er3Fe7Re2

Alexandria ALEX

Alex-ID: agm024697420 · Space group: R-3m (#166)

Basic Information

Formula
Er3Fe7Re2
Alex-ID
agm024697420
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
184.79
ų
Cell a
8.8052
Å
Cell b
8.8052
Å
Cell c
8.8052
Å
α angle
33.46
°
β angle
33.46
°
γ angle
33.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Fe7Re2
Er
3.00 · 25.0%
Fe
7.00 · 58.3%
Re
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0685
eV/atom
Formation energy
-0.0697
eV/atom
Corrected total energy
-98.6602
eV
Raw total energy
-98.6602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1602
Total magnetisation
11.3897
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

ErFe3 Fe ErRe2

Computed at

2025-05-16 04:11:28

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: agm024697420).

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 agm024697420
data_agm024697420
_cell_length_a     8.80519
_cell_length_b     8.80519
_cell_length_c     8.80519
_cell_angle_alpha  33.45653
_cell_angle_beta   33.45653
_cell_angle_gamma  33.45653
_cell_volume       184.78637
_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 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.14194 0.14194 0.14194 1.00000
  Er3 Er 0.85806 0.85806 0.85806 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.08564 0.58378 0.58378 1.00000
  Fe3 Fe 0.58378 0.58378 0.08564 1.00000
  Fe4 Fe 0.58378 0.08564 0.58378 1.00000
  Fe5 Fe 0.91436 0.41622 0.41622 1.00000
  Fe6 Fe 0.41622 0.91436 0.41622 1.00000
  Fe7 Fe 0.41622 0.41622 0.91436 1.00000
  Re1 Re 0.33223 0.33223 0.33223 1.00000
  Re2 Re 0.66777 0.66777 0.66777 1.00000
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