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Er6Co2Ru

Alexandria ALEX

Alex-ID: agm005642677 · Space group: Immm (#71)

Basic Information

Formula
Er6Co2Ru
Alex-ID
agm005642677
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
405.76
ų
Cell a
8.0789
Å
Cell b
8.0789
Å
Cell c
8.0789
Å
α angle
108.20
°
β angle
110.18
°
γ angle
110.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Co2Ru
Er
12.00 · 66.7%
Co
4.00 · 22.2%
Ru
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0346
eV/atom
Formation energy
-0.2517
eV/atom
Corrected total energy
-106.3318
eV
Raw total energy
-106.3318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
16.0776
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Er5Co2Ru Er5Co2 Er5Ru2

Computed at

2023-07-06 21:44:37.547375

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: agm005642677).

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 agm005642677
data_agm005642677
_cell_length_a     8.07890
_cell_length_b     8.07890
_cell_length_c     8.07890
_cell_angle_alpha  108.19728
_cell_angle_beta   110.17568
_cell_angle_gamma  110.04819
_cell_volume       405.76340
_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 0.56459 0.74066 0.82393 1.00000
  Er2 Er 0.43541 0.25934 0.17607 1.00000
  Er3 Er 0.08327 0.25934 0.82393 1.00000
  Er4 Er 0.91673 0.74066 0.17607 1.00000
  Er5 Er 0.81358 0.73836 0.55193 1.00000
  Er6 Er 0.18642 0.26164 0.44807 1.00000
  Er7 Er 0.18642 0.73836 0.92478 1.00000
  Er8 Er 0.81358 0.26164 0.07522 1.00000
  Er9 Er 0.68619 0.35829 0.67211 1.00000
  Er10 Er 0.31381 0.64171 0.32789 1.00000
  Er11 Er 0.31381 0.98592 0.67211 1.00000
  Er12 Er 0.68619 0.01408 0.32789 1.00000
  Co1 Co 0.50000 0.38581 0.88581 1.00000
  Co2 Co 0.50000 0.61419 0.11419 1.00000
  Co3 Co 0.66348 1.00000 0.66348 1.00000
  Co4 Co 0.33652 0.00000 0.33652 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
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