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Er2Si2Ru2C

Alexandria ALEX

Alex-ID: agm002258902 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Er2Si2Ru2C
Alex-ID
agm002258902
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
116.26
ų
Cell a
4.0236
Å
Cell b
5.8133
Å
Cell c
5.7880
Å
α angle
71.87
°
β angle
69.66
°
γ angle
69.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Si2Ru2C
Ru
2.00 · 28.6%
Si
2.00 · 28.6%
C
1.00 · 14.3%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7686
eV/atom
Corrected total energy
-53.1276
eV
Raw total energy
-53.1276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0293
eV
DOS at Fermi level
2.9930
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_14_spg12

Decomposition

Er2Si2Ru2C

Computed at

2018-09-15 20:24:58

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: agm002258902).

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 agm002258902
data_agm002258902
_cell_length_a     4.02361
_cell_length_b     5.81327
_cell_length_c     5.78804
_cell_angle_alpha  71.87195
_cell_angle_beta   69.66064
_cell_angle_gamma  69.75280
_cell_volume       116.26248
_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
  Ru1 Ru 0.20653 0.69128 0.89567 1.00000
  Ru2 Ru 0.79347 0.30872 0.10433 1.00000
  Si1 Si 0.15056 0.39459 0.30428 1.00000
  Si2 Si 0.84944 0.60541 0.69572 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.56303 0.16982 0.70411 1.00000
  Er2 Er 0.43697 0.83018 0.29589 1.00000
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