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Er6Cu2RuRh3

Alexandria ALEX

Alex-ID: agm030737280 · Space group: P2/m (#10)

Basic Information

Formula
Er6Cu2RuRh3
Alex-ID
agm030737280
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
237.84
ų
Cell a
7.6199
Å
Cell b
3.4372
Å
Cell c
9.6142
Å
α angle
90.00
°
β angle
109.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6Cu2RuRh3
Er
6.00 · 50.0%
Cu
2.00 · 16.7%
Ru
1.00 · 8.3%
Rh
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-0.6300
eV/atom
Corrected total energy
-74.5876
eV
Raw total energy
-74.5876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5018
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_182_spg12

Decomposition

Er8CuRu3Rh4 Er2CuRh

Computed at

2025-01-22 10:16:01

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: agm030737280).

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 agm030737280
data_agm030737280
_cell_length_a     7.61992
_cell_length_b     3.43724
_cell_length_c     9.61424
_cell_angle_alpha  90.00000
_cell_angle_beta   109.17385
_cell_angle_gamma  90.00000
_cell_volume       237.84203
_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 0.66921 0.00000 0.42110 1.00000
  Er2 Er 0.32661 0.00000 0.08616 1.00000
  Er3 Er 0.33079 0.00000 0.57890 1.00000
  Er4 Er 0.00032 0.00000 0.74621 1.00000
  Er5 Er 0.99968 0.00000 0.25379 1.00000
  Er6 Er 0.67339 0.00000 0.91384 1.00000
  Cu1 Cu 0.66139 0.50000 0.16875 1.00000
  Cu2 Cu 0.33861 0.50000 0.83125 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.50000 0.00000 1.00000
  Rh2 Rh 0.66934 0.50000 0.66848 1.00000
  Rh3 Rh 0.33066 0.50000 0.33152 1.00000
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