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Er8RuRh2

Alexandria ALEX

Alex-ID: agm006014429 · Space group: Cm (#8)

Basic Information

Formula
Er8RuRh2
Alex-ID
agm006014429
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
281.77
ų
Cell a
5.8179
Å
Cell b
7.5165
Å
Cell c
7.5165
Å
α angle
114.32
°
β angle
100.60
°
γ angle
100.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8RuRh2
Er
8.00 · 72.7%
Ru
1.00 · 9.1%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1301
eV/atom
Formation energy
-0.3992
eV/atom
Corrected total energy
-64.8727
eV
Raw total energy
-64.8727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
9.3131
Total magnetisation
-0.0012
μB

Additional Information

Prototype ID

AB2C8_1400_spg5

Decomposition

Er5Rh2 Er3Ru

Computed at

2023-09-29 22:13:18

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: agm006014429).

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 agm006014429
data_agm006014429
_cell_length_a     5.81789
_cell_length_b     7.51648
_cell_length_c     7.51648
_cell_angle_alpha  114.32062
_cell_angle_beta   100.59913
_cell_angle_gamma  100.59913
_cell_volume       281.77005
_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 0.58025 0.33762 0.08475 1.00000
  Er2 Er 0.58025 0.08475 0.33762 1.00000
  Er3 Er 0.17121 0.36077 0.36077 1.00000
  Er4 Er 0.98946 0.21018 0.78759 1.00000
  Er5 Er 0.98946 0.78759 0.21018 1.00000
  Er6 Er 0.81263 0.64551 0.64551 1.00000
  Er7 Er 0.38737 0.92206 0.66888 1.00000
  Er8 Er 0.38737 0.66888 0.92206 1.00000
  Ru1 Ru 0.11310 0.00222 0.00222 1.00000
  Rh1 Rh 0.49428 0.69888 0.31549 1.00000
  Rh2 Rh 0.49428 0.31549 0.69888 1.00000
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