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PmYRu

Alexandria ALEX

Alex-ID: agm005666440 · Space group: Cmcm (#63)

Basic Information

Formula
PmYRu
Alex-ID
agm005666440
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
151.62
ų
Cell a
3.5515
Å
Cell b
5.3133
Å
Cell c
8.2286
Å
α angle
90.00
°
β angle
102.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmYRu
Pm
2.00 · 33.3%
Y
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1375
eV/atom
Formation energy
-0.1559
eV/atom
Corrected total energy
-41.9146
eV
Raw total energy
-41.9146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
5.3706
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_284_spg63

Decomposition

Pm5Ru2 YRu2 Y2Ru

Computed at

2023-06-18 14:14:30.550515

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: agm005666440).

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 agm005666440
data_agm005666440
_cell_length_a     3.55148
_cell_length_b     5.31325
_cell_length_c     8.22864
_cell_angle_alpha  90.00000
_cell_angle_beta   102.46245
_cell_angle_gamma  90.00000
_cell_volume       151.61512
_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
  Pm1 Pm 0.92885 0.25000 0.85771 1.00000
  Pm2 Pm 0.07115 0.75000 0.14229 1.00000
  Y1 Y 0.20941 0.25000 0.41883 1.00000
  Y2 Y 0.79058 0.75000 0.58117 1.00000
  Ru1 Ru 0.57464 0.25000 0.14927 1.00000
  Ru2 Ru 0.42536 0.75000 0.85073 1.00000
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