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YMoRu

Alexandria ALEX

Alex-ID: agm005696050 · Space group: Imma (#74)

Basic Information

Formula
YMoRu
Alex-ID
agm005696050
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
113.57
ų
Cell a
5.2621
Å
Cell b
5.4082
Å
Cell c
5.4082
Å
α angle
64.40
°
β angle
60.89
°
γ angle
60.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YMoRu
Y
2.00 · 33.3%
Mo
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0577
eV/atom
Formation energy
-0.1665
eV/atom
Corrected total energy
-54.1391
eV
Raw total energy
-54.1391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0288
eV
DOS at Fermi level
7.2857
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Y2Ru Y2MoRu3 Mo

Computed at

2023-06-18 13:54:14.479746

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: agm005696050).

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 agm005696050
data_agm005696050
_cell_length_a     5.26208
_cell_length_b     5.40825
_cell_length_c     5.40825
_cell_angle_alpha  64.39979
_cell_angle_beta   60.89007
_cell_angle_gamma  60.89008
_cell_volume       113.57009
_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 0.87241 0.37759 0.37759 1.00000
  Y2 Y 0.12759 0.62241 0.62241 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.50000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.50000 0.00000 0.50000 1.00000
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