Navigation

HEAS Data Platform · Materials Science Database

PaSnP2Ru5

Alexandria ALEX

Alex-ID: agm005170116 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PaSnP2Ru5
Alex-ID
agm005170116
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
141.60
ų
Cell a
4.0995
Å
Cell b
4.0995
Å
Cell c
8.4258
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaSnP2Ru5
Pa
1.00 · 11.1%
Sn
1.00 · 11.1%
P
2.00 · 22.2%
Ru
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1096
eV/atom
Formation energy
-0.5298
eV/atom
Corrected total energy
-75.4685
eV
Raw total energy
-75.4685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
10.3449
Total magnetisation
0.5935
μB

Additional Information

Prototype ID

ABC2D5_234_spg123

Decomposition

Pa2P7Ru12 Sn7Ru3 Pa2SnRu5 Ru

Computed at

2023-01-17 21:07:40.388783

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: agm005170116).

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 agm005170116
data_agm005170116
_cell_length_a     4.09949
_cell_length_b     4.09949
_cell_length_c     8.42584
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       141.60326
_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
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  P1 P 0.50000 0.50000 0.13947 1.00000
  P2 P 0.50000 0.50000 0.86053 1.00000
  Ru1 Ru 0.00000 0.50000 0.26809 1.00000
  Ru2 Ru 0.50000 0.00000 0.26809 1.00000
  Ru3 Ru 0.00000 0.50000 0.73191 1.00000
  Ru4 Ru 0.50000 0.00000 0.73191 1.00000
  Ru5 Ru 0.50000 0.50000 0.50000 1.00000
Get direct link