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Er4Ru3Rh

Alexandria ALEX

Alex-ID: agm033985915 · Space group: R-3m (#166)

Basic Information

Formula
Er4Ru3Rh
Alex-ID
agm033985915
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
153.40
ų
Cell a
8.2703
Å
Cell b
8.2703
Å
Cell c
8.2703
Å
α angle
33.49
°
β angle
33.49
°
γ angle
33.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Ru3Rh
Er
4.00 · 50.0%
Ru
3.00 · 37.5%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-0.5461
eV/atom
Corrected total energy
-57.7989
eV
Raw total energy
-57.7989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8614
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1713_spg1

Decomposition

Er3Ru2Rh ErRu2 Er4Ru3

Computed at

2024-11-01 04:08:18.958891

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: agm033985915).

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 agm033985915
data_agm033985915
_cell_length_a     8.27029
_cell_length_b     8.27029
_cell_length_c     8.27029
_cell_angle_alpha  33.49082
_cell_angle_beta   33.49082
_cell_angle_gamma  33.49082
_cell_volume       153.40057
_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 0.37417 0.37417 0.37417 1.00000
  Er2 Er 0.87575 0.87575 0.87575 1.00000
  Er3 Er 0.12425 0.12425 0.12425 1.00000
  Er4 Er 0.62583 0.62583 0.62583 1.00000
  Ru1 Ru 0.75050 0.75050 0.75050 1.00000
  Ru2 Ru 0.24950 0.24950 0.24950 1.00000
  Ru3 Ru 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
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