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Y4MgRu2

Alexandria ALEX

Alex-ID: agm003458093 · Space group: P1 (#1)

Basic Information

Formula
Y4MgRu2
Alex-ID
agm003458093
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
351.87
ų
Cell a
8.2723
Å
Cell b
6.9820
Å
Cell c
9.5082
Å
α angle
134.17
°
β angle
109.50
°
γ angle
89.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4MgRu2
Y
8.00 · 57.1%
Mg
2.00 · 14.3%
Ru
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1182
eV/atom
Formation energy
-0.1851
eV/atom
Corrected total energy
-94.5890
eV
Raw total energy
-94.5890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
10.2142
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1140_spg1

Decomposition

Y2Mg2Ru Y2Ru

Computed at

2022-02-18 02:57:05.770893

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: agm003458093).

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 agm003458093
data_agm003458093
_cell_length_a     8.27233
_cell_length_b     6.98199
_cell_length_c     9.50817
_cell_angle_alpha  134.16956
_cell_angle_beta   109.50113
_cell_angle_gamma  89.04239
_cell_volume       351.87275
_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 0.92353 0.95495 0.18232 1.00000
  Y2 Y 0.40576 0.74658 0.38295 1.00000
  Y3 Y 0.84236 0.51671 0.63642 1.00000
  Y4 Y 0.85651 0.98339 0.57868 1.00000
  Y5 Y 0.38317 0.15368 0.32082 1.00000
  Y6 Y 0.34335 0.32378 0.84290 1.00000
  Y7 Y 0.48178 0.81472 0.86934 1.00000
  Y8 Y 0.79786 0.36866 0.04046 1.00000
  Mg1 Mg 0.11258 0.60255 0.47749 1.00000
  Mg2 Mg 0.14467 0.13184 0.98293 1.00000
  Ru1 Ru 0.62655 0.36013 0.72993 1.00000
  Ru2 Ru 0.62679 0.85770 0.22437 1.00000
  Ru3 Ru 0.61488 0.37509 0.24192 1.00000
  Ru4 Ru 0.09020 0.56023 0.98947 1.00000
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