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Er3Ru

Alexandria ALEX

Alex-ID: agm005543369 · Space group: P4_2/n (#86)

Alexandria Database API

Basic Information

Formula
Er3Ru
Alex-ID
agm005543369
Elements
2
Sites
32
Space group
P4_2/n (#86)
Crystal system
tetragonal
Volume
810.19
ų
Cell a
6.1304
Å
Cell b
11.4961
Å
Cell c
11.4961
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Ru
Er
24.00 · 75.0%
Ru
8.00 · 25.0%

Energy & Stability

Energy above hull
0.0862
eV/atom
Formation energy
-0.2718
eV/atom
Corrected total energy
-192.4129
eV
Raw total energy
-192.4129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0181
eV
DOS at Fermi level
35.5580
Total magnetisation
0.0035
μB

Additional Information

Prototype ID

AB3_281_spg86

Decomposition

Er3Ru

Computed at

2023-05-28 21:59:48.355916

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: agm005543369).

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 agm005543369
data_agm005543369
_cell_length_a     6.13036
_cell_length_b     11.49610
_cell_length_c     11.49610
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       810.18974
_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 0.04628 0.28261 0.83926 1.00000
  Er2 Er 0.04628 0.71739 0.16074 1.00000
  Er3 Er 0.54628 0.66074 0.78261 1.00000
  Er4 Er 0.54628 0.33926 0.21739 1.00000
  Er5 Er 0.45372 0.21739 0.66074 1.00000
  Er6 Er 0.45372 0.78261 0.33926 1.00000
  Er7 Er 0.95372 0.83926 0.71739 1.00000
  Er8 Er 0.95372 0.16074 0.28261 1.00000
  Er9 Er 0.55422 0.36974 0.91482 1.00000
  Er10 Er 0.55422 0.63026 0.08518 1.00000
  Er11 Er 0.05422 0.58518 0.86974 1.00000
  Er12 Er 0.05422 0.41482 0.13026 1.00000
  Er13 Er 0.94578 0.13026 0.58518 1.00000
  Er14 Er 0.94578 0.86974 0.41482 1.00000
  Er15 Er 0.44578 0.91482 0.63026 1.00000
  Er16 Er 0.44578 0.08518 0.36974 1.00000
  Er17 Er 0.72822 0.05451 0.86781 1.00000
  Er18 Er 0.72822 0.94549 0.13219 1.00000
  Er19 Er 0.22822 0.63219 0.55451 1.00000
  Er20 Er 0.22822 0.36781 0.44549 1.00000
  Er21 Er 0.77178 0.44549 0.63219 1.00000
  Er22 Er 0.77178 0.55451 0.36781 1.00000
  Er23 Er 0.27178 0.86781 0.94549 1.00000
  Er24 Er 0.27178 0.13219 0.05451 1.00000
  Ru1 Ru 0.77640 0.79649 0.94030 1.00000
  Ru2 Ru 0.77640 0.20351 0.05970 1.00000
  Ru3 Ru 0.27640 0.55970 0.29649 1.00000
  Ru4 Ru 0.27640 0.44030 0.70351 1.00000
  Ru5 Ru 0.72360 0.70351 0.55970 1.00000
  Ru6 Ru 0.72360 0.29649 0.44030 1.00000
  Ru7 Ru 0.22360 0.94030 0.20351 1.00000
  Ru8 Ru 0.22360 0.05970 0.79649 1.00000
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