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PmGeRuO

Alexandria ALEX

Alex-ID: agm005202007 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
PmGeRuO
Alex-ID
agm005202007
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
142.33
ų
Cell a
4.1848
Å
Cell b
4.1848
Å
Cell c
8.1272
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmGeRuO
Pm
2.00 · 25.0%
Ge
2.00 · 25.0%
Ru
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1064
eV/atom
Formation energy
-1.8196
eV/atom
Corrected total energy
-61.7609
eV
Raw total energy
-60.3564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.7797
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABCD_1467_spg129

Decomposition

Pm(GeRu)2 Ge3Ru2 Pm2O3 Ru

Computed at

2022-07-10 15:55:38.473287

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: agm005202007).

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 agm005202007
data_agm005202007
_cell_length_a     4.18480
_cell_length_b     4.18480
_cell_length_c     8.12719
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       142.32817
_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
  Pm1 Pm 0.50000 0.00000 0.63496 1.00000
  Pm2 Pm 0.00000 0.50000 0.36504 1.00000
  Ge1 Ge 0.00000 0.50000 0.85069 1.00000
  Ge2 Ge 0.50000 0.00000 0.14931 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
  O2 O 0.50000 0.50000 0.50000 1.00000
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