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Er6NiRu3Rh2

Alexandria ALEX

Alex-ID: agm051900211 · Space group: Cmmm (#65)

Basic Information

Formula
Er6NiRu3Rh2
Alex-ID
agm051900211
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
231.13
ų
Cell a
7.6081
Å
Cell b
7.6081
Å
Cell c
6.6615
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6NiRu3Rh2
Er
6.00 · 50.0%
Ni
1.00 · 8.3%
Ru
3.00 · 25.0%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-0.6195
eV/atom
Corrected total energy
-83.1252
eV
Raw total energy
-83.1252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0814
eV
DOS at Fermi level
4.9157
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D6_176_spg12

Decomposition

Er3NiRu2 Er3RuRh2

Computed at

2024-09-30 15:58:42.944852

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: agm051900211).

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 agm051900211
data_agm051900211
_cell_length_a     7.60806
_cell_length_b     7.60806
_cell_length_c     6.66154
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.17171
_cell_volume       231.12810
_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 0.66659 0.33341 0.24718 1.00000
  Er2 Er 0.33341 0.66659 0.24718 1.00000
  Er3 Er 0.33341 0.66659 0.75282 1.00000
  Er4 Er 0.00000 0.00000 0.24743 1.00000
  Er5 Er 0.00000 0.00000 0.75257 1.00000
  Er6 Er 0.66659 0.33341 0.75282 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.16671 0.83329 0.00000 1.00000
  Ru3 Ru 0.83329 0.16671 0.00000 1.00000
  Rh1 Rh 0.16610 0.83390 0.50000 1.00000
  Rh2 Rh 0.83390 0.16610 0.50000 1.00000
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