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PaP2Ru5W

Alexandria ALEX

Alex-ID: agm005148535 · Space group: P4/mmm (#123)

Basic Information

Formula
PaP2Ru5W
Alex-ID
agm005148535
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
161.55
ų
Cell a
3.8833
Å
Cell b
3.8833
Å
Cell c
10.7125
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaP2Ru5W
Pa
1.00 · 11.1%
P
2.00 · 22.2%
Ru
5.00 · 55.6%
W
1.00 · 11.1%

Energy & Stability

Energy above hull
0.7129
eV/atom
Formation energy
0.1006
eV/atom
Corrected total energy
-78.7450
eV
Raw total energy
-78.7450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1265
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_212_spg123

Decomposition

Pa2P2Ru5 Pa2P7Ru12 W Ru3W

Computed at

2023-01-17 21:10:55.924055

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: agm005148535).

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 agm005148535
data_agm005148535
_cell_length_a     3.88333
_cell_length_b     3.88333
_cell_length_c     10.71246
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       161.54669
_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 0.50000 0.50000 0.50000 1.00000
  P1 P 0.00000 0.00000 0.71405 1.00000
  P2 P 0.00000 0.00000 0.28595 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Ru2 Ru 0.00000 0.50000 0.83718 1.00000
  Ru3 Ru 0.50000 0.00000 0.16282 1.00000
  Ru4 Ru 0.00000 0.50000 0.16282 1.00000
  Ru5 Ru 0.50000 0.00000 0.83718 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
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