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Pa5Ge5Ru2

Alexandria ALEX

Alex-ID: agm005659779 · Space group: C2/m (#12)

Basic Information

Formula
Pa5Ge5Ru2
Alex-ID
agm005659779
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
255.42
ų
Cell a
4.1819
Å
Cell b
7.8702
Å
Cell c
8.3171
Å
α angle
86.35
°
β angle
75.44
°
γ angle
74.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa5Ge5Ru2
Pa
5.00 · 41.7%
Ge
5.00 · 41.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0905
eV/atom
Formation energy
-0.5041
eV/atom
Corrected total energy
-95.1807
eV
Raw total energy
-95.1807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6329
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

A2B5C5_19_spg12

Decomposition

PaGe2 Pa5Ge4 Pa4Ge6Ru7

Computed at

2023-06-19 01:17:03.915550

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: agm005659779).

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 agm005659779
data_agm005659779
_cell_length_a     4.18186
_cell_length_b     7.87020
_cell_length_c     8.31708
_cell_angle_alpha  86.35247
_cell_angle_beta   75.43951
_cell_angle_gamma  74.59281
_cell_volume       255.41792
_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 0.50000 0.50000 1.00000
  Pa2 Pa 0.70434 0.68326 0.90805 1.00000
  Pa3 Pa 0.36930 0.95542 0.30598 1.00000
  Pa4 Pa 0.63070 0.04458 0.69402 1.00000
  Pa5 Pa 0.29566 0.31674 0.09195 1.00000
  Ge1 Ge 0.69611 0.23126 0.37652 1.00000
  Ge2 Ge 0.95310 0.28344 0.81037 1.00000
  Ge3 Ge 0.04690 0.71656 0.18963 1.00000
  Ge4 Ge 0.30389 0.76874 0.62348 1.00000
  Ge5 Ge 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.38581 0.46184 0.76655 1.00000
  Ru2 Ru 0.61419 0.53816 0.23345 1.00000
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