Navigation

HEAS Data Platform · Materials Science Database

Pa2Si2MoRu5

Alexandria ALEX

Alex-ID: agm005132709 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Pa2Si2MoRu5
Alex-ID
agm005132709
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
331.96
ų
Cell a
3.5227
Å
Cell b
9.7074
Å
Cell c
9.7074
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Si2MoRu5
Pa
4.00 · 20.0%
Si
4.00 · 20.0%
Mo
2.00 · 10.0%
Ru
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1819
eV/atom
Formation energy
-0.4257
eV/atom
Corrected total energy
-182.6219
eV
Raw total energy
-182.6219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
22.8180
Total magnetisation
0.0031
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Pa2SiRu5 Pa4Si6Ru7 Pa(SiRu2)2 Mo

Computed at

2022-07-15 04:48:10.102244

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: agm005132709).

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 agm005132709
data_agm005132709
_cell_length_a     3.52270
_cell_length_b     9.70744
_cell_length_c     9.70744
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       331.95991
_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 0.67757 0.17757 1.00000
  Pa2 Pa 0.00000 0.32243 0.82243 1.00000
  Pa3 Pa 0.00000 0.17757 0.32243 1.00000
  Pa4 Pa 0.00000 0.82243 0.67757 1.00000
  Si1 Si 0.00000 0.12061 0.62061 1.00000
  Si2 Si 0.00000 0.87939 0.37939 1.00000
  Si3 Si 0.00000 0.62061 0.87939 1.00000
  Si4 Si 0.00000 0.37939 0.12061 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.50000 0.21083 0.07320 1.00000
  Ru2 Ru 0.50000 0.78917 0.92680 1.00000
  Ru3 Ru 0.50000 0.07320 0.78917 1.00000
  Ru4 Ru 0.50000 0.71083 0.42680 1.00000
  Ru5 Ru 0.50000 0.92680 0.21083 1.00000
  Ru6 Ru 0.50000 0.28917 0.57320 1.00000
  Ru7 Ru 0.50000 0.57320 0.71083 1.00000
  Ru8 Ru 0.50000 0.42680 0.28917 1.00000
  Ru9 Ru 0.50000 0.50000 0.00000 1.00000
  Ru10 Ru 0.50000 0.00000 0.50000 1.00000
Get direct link