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Er3Si8Ru3

Alexandria ALEX

Alex-ID: agm005686065 · Space group: C2/m (#12)

Basic Information

Formula
Er3Si8Ru3
Alex-ID
agm005686065
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
228.13
ų
Cell a
4.1314
Å
Cell b
7.7661
Å
Cell c
8.3732
Å
α angle
62.94
°
β angle
75.72
°
γ angle
74.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Si8Ru3
Er
3.00 · 21.4%
Si
8.00 · 57.1%
Ru
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0811
eV/atom
Formation energy
-0.6635
eV/atom
Corrected total energy
-94.1886
eV
Raw total energy
-94.1886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0443
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

Er5(Si7Ru2)2 Er3Si5 Er2Si5Ru3

Computed at

2023-06-29 11:12:14.141437

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: agm005686065).

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 agm005686065
data_agm005686065
_cell_length_a     4.13143
_cell_length_b     7.76612
_cell_length_c     8.37318
_cell_angle_alpha  62.93542
_cell_angle_beta   75.71733
_cell_angle_gamma  74.57419
_cell_volume       228.13206
_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 0.29474 0.75500 0.65552 1.00000
  Er2 Er 0.70526 0.24500 0.34448 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.11624 0.15019 0.61734 1.00000
  Si2 Si 0.88376 0.84981 0.38266 1.00000
  Si3 Si 0.85900 0.44163 0.84038 1.00000
  Si4 Si 0.14100 0.55837 0.15962 1.00000
  Si5 Si 0.51560 0.67126 0.29754 1.00000
  Si6 Si 0.48440 0.32874 0.70246 1.00000
  Si7 Si 0.36211 0.02425 0.25154 1.00000
  Si8 Si 0.63789 0.97575 0.74846 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.67439 0.65749 0.99374 1.00000
  Ru3 Ru 0.32561 0.34251 0.00626 1.00000
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