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Er3Re7Ru2

Alexandria ALEX

Alex-ID: agm024459101 · Space group: R-3m (#166)

Basic Information

Formula
Er3Re7Ru2
Alex-ID
agm024459101
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
216.01
ų
Cell a
9.3712
Å
Cell b
9.3712
Å
Cell c
9.3712
Å
α angle
32.90
°
β angle
32.90
°
γ angle
32.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Re7Ru2
Er
3.00 · 25.0%
Re
7.00 · 58.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1392
eV/atom
Formation energy
-0.0969
eV/atom
Corrected total energy
-120.5393
eV
Raw total energy
-120.5393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
13.9646
Total magnetisation
0.6351
μB

Additional Information

Prototype ID

A2B3C7_78_spg166

Decomposition

Re3Ru ErReRu ErRe2

Computed at

2025-05-17 10:55:10

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: agm024459101).

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 agm024459101
data_agm024459101
_cell_length_a     9.37119
_cell_length_b     9.37119
_cell_length_c     9.37119
_cell_angle_alpha  32.89745
_cell_angle_beta   32.89745
_cell_angle_gamma  32.89745
_cell_volume       216.01229
_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 0.14370 0.14370 0.14370 1.00000
  Er3 Er 0.85630 0.85630 0.85630 1.00000
  Re1 Re 0.50000 0.50000 0.50000 1.00000
  Re2 Re 0.07554 0.58798 0.58798 1.00000
  Re3 Re 0.58798 0.58798 0.07554 1.00000
  Re4 Re 0.58798 0.07554 0.58798 1.00000
  Re5 Re 0.92446 0.41202 0.41202 1.00000
  Re6 Re 0.41202 0.92446 0.41202 1.00000
  Re7 Re 0.41202 0.41202 0.92446 1.00000
  Ru1 Ru 0.33746 0.33746 0.33746 1.00000
  Ru2 Ru 0.66254 0.66254 0.66254 1.00000
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