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Pa2P2Ru

Alexandria ALEX

Alex-ID: agm003393009 · Space group: P2_1/m (#11)

Basic Information

Formula
Pa2P2Ru
Alex-ID
agm003393009
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
208.17
ų
Cell a
4.0788
Å
Cell b
5.6374
Å
Cell c
9.1804
Å
α angle
99.54
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2P2Ru
Pa
4.00 · 40.0%
P
4.00 · 40.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1796
eV/atom
Formation energy
-0.9676
eV/atom
Corrected total energy
-87.8617
eV
Raw total energy
-87.8617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
11.0192
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C2_52_spg11

Decomposition

PaPRu PaP

Computed at

2022-02-11 18:14:07.616573

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: agm003393009).

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 agm003393009
data_agm003393009
_cell_length_a     4.07884
_cell_length_b     5.63737
_cell_length_c     9.18041
_cell_angle_alpha  99.54466
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       208.17149
_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
  Pa1 Pa 0.25000 0.35091 0.82129 1.00000
  Pa2 Pa 0.25000 0.22660 0.39427 1.00000
  Pa3 Pa 0.75000 0.77340 0.60573 1.00000
  Pa4 Pa 0.75000 0.64909 0.17871 1.00000
  P1 P 0.75000 0.27041 0.60680 1.00000
  P2 P 0.75000 0.15759 0.17365 1.00000
  P3 P 0.25000 0.84241 0.82635 1.00000
  P4 P 0.25000 0.72959 0.39320 1.00000
  Ru1 Ru 0.75000 0.82817 0.94882 1.00000
  Ru2 Ru 0.25000 0.17183 0.05118 1.00000
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