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YPaRu

Alexandria ALEX

Alex-ID: agm005689506 · Space group: P2_1/c (#14)

Basic Information

Formula
YPaRu
Alex-ID
agm005689506
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
290.45
ų
Cell a
6.0530
Å
Cell b
7.0132
Å
Cell c
7.1418
Å
α angle
106.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YPaRu
Y
4.00 · 33.3%
Pa
4.00 · 33.3%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0770
eV/atom
Formation energy
-0.3614
eV/atom
Corrected total energy
-105.2873
eV
Raw total energy
-105.2873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
13.1181
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7334_spg14

Decomposition

Y2PaRu2 Pa

Computed at

2023-06-18 14:41:48.569693

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: agm005689506).

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 agm005689506
data_agm005689506
_cell_length_a     6.05301
_cell_length_b     7.01316
_cell_length_c     7.14177
_cell_angle_alpha  106.65876
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       290.44893
_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 0.85964 0.35081 0.13619 1.00000
  Y2 Y 0.35964 0.64919 0.36381 1.00000
  Y3 Y 0.14036 0.64919 0.86381 1.00000
  Y4 Y 0.64036 0.35081 0.63619 1.00000
  Pa1 Pa 0.84291 0.91031 0.30346 1.00000
  Pa2 Pa 0.34291 0.08969 0.19654 1.00000
  Pa3 Pa 0.15709 0.08969 0.69654 1.00000
  Pa4 Pa 0.65709 0.91031 0.80346 1.00000
  Ru1 Ru 0.12709 0.32020 0.48389 1.00000
  Ru2 Ru 0.62709 0.67980 0.01611 1.00000
  Ru3 Ru 0.87291 0.67980 0.51611 1.00000
  Ru4 Ru 0.37291 0.32020 0.98389 1.00000
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