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Pm2RuO8

Alexandria ALEX

Alex-ID: agm005962787 · Space group: C2/m (#12)

Basic Information

Formula
Pm2RuO8
Alex-ID
agm005962787
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
143.38
ų
Cell a
4.9470
Å
Cell b
6.5765
Å
Cell c
6.5765
Å
α angle
118.44
°
β angle
109.35
°
γ angle
109.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2RuO8
Pm
2.00 · 18.2%
Ru
1.00 · 9.1%
O
8.00 · 72.7%

Energy & Stability

Energy above hull
0.3189
eV/atom
Formation energy
-2.0429
eV/atom
Corrected total energy
-80.9142
eV
Raw total energy
-75.2959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
2.5798
Total magnetisation
2.0145
μB

Additional Information

Prototype ID

AB2C8_1989_spg12

Decomposition

RuO4 PmO2

Computed at

2023-09-28 10:32:39

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: agm005962787).

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 agm005962787
data_agm005962787
_cell_length_a     4.94702
_cell_length_b     6.57646
_cell_length_c     6.57646
_cell_angle_alpha  118.44268
_cell_angle_beta   109.34857
_cell_angle_gamma  109.34858
_cell_volume       143.37707
_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 0.30226 0.69774 1.00000
  Pm2 Pm 0.50000 0.69774 0.30226 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  O1 O 0.66956 0.02607 0.77830 1.00000
  O2 O 0.66956 0.77830 0.02607 1.00000
  O3 O 0.83962 0.66600 0.66600 1.00000
  O4 O 1.00000 0.71462 0.28538 1.00000
  O5 O 0.00000 0.28538 0.71462 1.00000
  O6 O 0.16038 0.33400 0.33400 1.00000
  O7 O 0.33044 0.22170 0.97393 1.00000
  O8 O 0.33044 0.97393 0.22170 1.00000
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