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YRu3C

Alexandria ALEX

Alex-ID: agm003052811 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
YRu3C
Alex-ID
agm003052811
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
307.72
ų
Cell a
5.4068
Å
Cell b
7.1100
Å
Cell c
8.0047
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YRu3C
Y
4.00 · 20.0%
Ru
12.00 · 60.0%
C
4.00 · 20.0%

Energy & Stability

Energy above hull
0.3881
eV/atom
Formation energy
0.1992
eV/atom
Corrected total energy
-170.0732
eV
Raw total energy
-170.0732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.8642
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1169_spg62

Decomposition

YRu3C

Computed at

2016-01-20 21:45:27

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: agm003052811).

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 agm003052811
data_agm003052811
_cell_length_a     5.40679
_cell_length_b     7.11000
_cell_length_c     8.00474
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       307.72083
_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
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.50000 0.50000 0.00000 1.00000
  Y3 Y 0.50000 0.00000 0.00000 1.00000
  Y4 Y 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.02056 0.92092 0.85843 1.00000
  Ru2 Ru 0.47944 0.42092 0.35843 1.00000
  Ru3 Ru 0.47944 0.07908 0.35843 1.00000
  Ru4 Ru 0.97944 0.42092 0.14157 1.00000
  Ru5 Ru 0.97944 0.07908 0.14157 1.00000
  Ru6 Ru 0.52056 0.57908 0.64157 1.00000
  Ru7 Ru 0.52056 0.92092 0.64157 1.00000
  Ru8 Ru 0.02056 0.57908 0.85843 1.00000
  Ru9 Ru 0.29443 0.25000 0.72432 1.00000
  Ru10 Ru 0.20557 0.75000 0.22432 1.00000
  Ru11 Ru 0.70557 0.75000 0.27568 1.00000
  Ru12 Ru 0.79443 0.25000 0.77568 1.00000
  C1 C 0.60579 0.25000 0.55676 1.00000
  C2 C 0.89421 0.75000 0.05676 1.00000
  C3 C 0.39421 0.75000 0.44324 1.00000
  C4 C 0.10579 0.25000 0.94324 1.00000
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