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Er2CoRu3

Alexandria ALEX

Alex-ID: agm005681593 · Space group: R-3m (#166)

Basic Information

Formula
Er2CoRu3
Alex-ID
agm005681593
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
102.05
ų
Cell a
5.2538
Å
Cell b
5.2538
Å
Cell c
5.2357
Å
α angle
90.05
°
β angle
120.18
°
γ angle
119.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2CoRu3
Er
2.00 · 33.3%
Co
1.00 · 16.7%
Ru
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
-0.3224
eV/atom
Corrected total energy
-46.0114
eV
Raw total energy
-46.0114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
5.8536
Total magnetisation
-0.6858
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

ErCo3 Er4Ru3 ErRu2

Computed at

2023-08-17 11:09:02.911974

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: agm005681593).

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 agm005681593
data_agm005681593
_cell_length_a     5.25378
_cell_length_b     5.25378
_cell_length_c     5.23568
_cell_angle_alpha  90.04856
_cell_angle_beta   120.18435
_cell_angle_gamma  119.87465
_cell_volume       102.05316
_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 0.75117 0.37534 0.12652 1.00000
  Er2 Er 0.24883 0.62466 0.87348 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000
  Ru3 Ru 0.50000 0.00000 0.50000 1.00000
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