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YMgRu

Alexandria ALEX

Alex-ID: agm005689501 · Space group: P2_1/c (#14)

Basic Information

Formula
YMgRu
Alex-ID
agm005689501
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
262.10
ų
Cell a
5.5757
Å
Cell b
6.3924
Å
Cell c
7.9484
Å
α angle
112.31
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YMgRu
Y
4.00 · 33.3%
Mg
4.00 · 33.3%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
-0.2287
eV/atom
Corrected total energy
-72.0784
eV
Raw total energy
-72.0784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
7.3009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7334_spg14

Decomposition

Y2Mg2Ru Y2Mg3Ru2 YRu2

Computed at

2023-06-17 20:23:59.085308

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: agm005689501).

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 agm005689501
data_agm005689501
_cell_length_a     5.57568
_cell_length_b     6.39239
_cell_length_c     7.94845
_cell_angle_alpha  112.30733
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       262.09643
_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 0.89743 0.34210 0.13180 1.00000
  Y2 Y 0.39743 0.65790 0.36820 1.00000
  Y3 Y 0.10257 0.65790 0.86820 1.00000
  Y4 Y 0.60257 0.34210 0.63180 1.00000
  Mg1 Mg 0.90017 0.91878 0.30489 1.00000
  Mg2 Mg 0.40017 0.08122 0.19511 1.00000
  Mg3 Mg 0.09983 0.08122 0.69511 1.00000
  Mg4 Mg 0.59983 0.91878 0.80489 1.00000
  Ru1 Ru 0.12111 0.33286 0.48264 1.00000
  Ru2 Ru 0.62111 0.66714 0.01736 1.00000
  Ru3 Ru 0.87889 0.66714 0.51736 1.00000
  Ru4 Ru 0.37889 0.33286 0.98264 1.00000
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