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PaGaP2Ru5

Alexandria ALEX

Alex-ID: agm005170127 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PaGaP2Ru5
Alex-ID
agm005170127
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
136.59
ų
Cell a
4.1153
Å
Cell b
4.1153
Å
Cell c
8.0654
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaGaP2Ru5
Pa
1.00 · 11.1%
Ga
1.00 · 11.1%
P
2.00 · 22.2%
Ru
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1450
eV/atom
Formation energy
-0.5354
eV/atom
Corrected total energy
-74.5452
eV
Raw total energy
-74.5452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
6.9707
Total magnetisation
1.4860
μB

Additional Information

Prototype ID

ABC2D5_202_spg123

Decomposition

Pa2P7Ru12 Pa2P2Ru5 PaGa3Ru4 Ru

Computed at

2023-01-17 20:38:24.533579

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: agm005170127).

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 agm005170127
data_agm005170127
_cell_length_a     4.11530
_cell_length_b     4.11530
_cell_length_c     8.06538
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       136.59283
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  P1 P 0.50000 0.50000 0.14402 1.00000
  P2 P 0.50000 0.50000 0.85598 1.00000
  Ru1 Ru 0.00000 0.50000 0.28250 1.00000
  Ru2 Ru 0.50000 0.00000 0.28250 1.00000
  Ru3 Ru 0.00000 0.50000 0.71750 1.00000
  Ru4 Ru 0.50000 0.00000 0.71750 1.00000
  Ru5 Ru 0.50000 0.50000 0.50000 1.00000
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