Navigation

HEAS Data Platform · Materials Science Database

Pa4GeRu2

Alexandria ALEX

Alex-ID: agm003457464 · Space group: P1 (#1)

Basic Information

Formula
Pa4GeRu2
Alex-ID
agm003457464
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
308.13
ų
Cell a
6.9704
Å
Cell b
6.7284
Å
Cell c
8.0116
Å
α angle
110.22
°
β angle
104.60
°
γ angle
107.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4GeRu2
Pa
8.00 · 57.1%
Ge
2.00 · 14.3%
Ru
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1659
eV/atom
Formation energy
-0.3456
eV/atom
Corrected total energy
-127.1663
eV
Raw total energy
-127.1663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0277
eV
DOS at Fermi level
20.7684
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1104_spg1

Decomposition

Pa7Ge Pa5Ge4 PaRu

Computed at

2022-02-17 21:53:48.488636

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: agm003457464).

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 agm003457464
data_agm003457464
_cell_length_a     6.97043
_cell_length_b     6.72840
_cell_length_c     8.01162
_cell_angle_alpha  110.21719
_cell_angle_beta   104.60108
_cell_angle_gamma  107.63180
_cell_volume       308.13354
_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 0.89079 0.25134 0.18664 1.00000
  Pa2 Pa 0.20132 0.54813 0.06599 1.00000
  Pa3 Pa 0.90420 0.49709 0.59475 1.00000
  Pa4 Pa 0.77579 0.00748 0.69600 1.00000
  Pa5 Pa 0.34544 0.14507 0.38606 1.00000
  Pa6 Pa 0.39486 0.10364 0.89242 1.00000
  Pa7 Pa 0.51904 0.67952 0.80511 1.00000
  Pa8 Pa 0.89052 0.77586 0.28386 1.00000
  Ge1 Ge 0.27776 0.72428 0.48260 1.00000
  Ge2 Ge 0.01581 0.88018 0.97936 1.00000
  Ru1 Ru 0.72785 0.40827 0.84732 1.00000
  Ru2 Ru 0.59212 0.93411 0.23889 1.00000
  Ru3 Ru 0.55259 0.52706 0.36039 1.00000
  Ru4 Ru 0.16193 0.26796 0.68060 1.00000
Get direct link