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PaGeRuO

Alexandria ALEX

Alex-ID: agm005202011 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
PaGeRuO
Alex-ID
agm005202011
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
128.00
ų
Cell a
4.1350
Å
Cell b
4.1350
Å
Cell c
7.4865
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaGeRuO
Pa
2.00 · 25.0%
Ge
2.00 · 25.0%
Ru
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1243
eV/atom
Formation energy
-1.7996
eV/atom
Corrected total energy
-71.0974
eV
Raw total energy
-69.6928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
6.8669
Total magnetisation
1.0912
μB

Additional Information

Prototype ID

ABCD_1554_spg129

Decomposition

PaGe3 Ge3Ru2 Pa4Ge6Ru7 PaO2

Computed at

2022-07-10 15:56:50.912516

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: agm005202011).

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 agm005202011
data_agm005202011
_cell_length_a     4.13497
_cell_length_b     4.13497
_cell_length_c     7.48652
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       128.00427
_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 0.83738 1.00000
  Pa2 Pa 0.50000 0.00000 0.16262 1.00000
  Ge1 Ge 0.50000 0.00000 0.67329 1.00000
  Ge2 Ge 0.00000 0.50000 0.32671 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.00000 0.00000 0.00000 1.00000
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