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Y2MoRu3

Alexandria ALEX

Alex-ID: agm042081981 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Y2MoRu3
Alex-ID
agm042081981
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
220.70
ų
Cell a
5.5580
Å
Cell b
5.5580
Å
Cell c
8.2498
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2MoRu3
Y
4.00 · 33.3%
Mo
2.00 · 16.7%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-0.2770
eV/atom
Corrected total energy
-106.4930
eV
Raw total energy
-106.4930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
15.3757
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_159_spg194

Decomposition

Y2MoRu3

Computed at

2024-09-25 06:15:43.287972

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: agm042081981).

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 agm042081981
data_agm042081981
_cell_length_a     5.55798
_cell_length_b     5.55798
_cell_length_c     8.24976
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       220.70200
_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 0.66667 0.33333 0.43790 1.00000
  Y2 Y 0.33333 0.66667 0.56210 1.00000
  Y3 Y 0.33333 0.66667 0.93790 1.00000
  Y4 Y 0.66667 0.33333 0.06210 1.00000
  Mo1 Mo 0.00000 0.00000 0.50000 1.00000
  Mo2 Mo 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.17133 0.34266 0.25000 1.00000
  Ru2 Ru 0.34266 0.17133 0.75000 1.00000
  Ru3 Ru 0.82867 0.65734 0.75000 1.00000
  Ru4 Ru 0.17133 0.82867 0.25000 1.00000
  Ru5 Ru 0.82867 0.17133 0.75000 1.00000
  Ru6 Ru 0.65734 0.82867 0.25000 1.00000
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