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Pm2CoRuO6

Alexandria ALEX

Alex-ID: agm004967331 · Space group: P2_1/c (#14)

Basic Information

Formula
Pm2CoRuO6
Alex-ID
agm004967331
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
245.83
ų
Cell a
5.4046
Å
Cell b
5.8518
Å
Cell c
7.7731
Å
α angle
90.00
°
β angle
90.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2CoRuO6
Pm
4.00 · 20.0%
Co
2.00 · 10.0%
Ru
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-2.6240
eV/atom
Corrected total energy
-163.7796
eV
Raw total energy
-151.6041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0458
eV
DOS at Fermi level
8.7435
Total magnetisation
10.0047
μB

Additional Information

Prototype ID

ABC2D6_406_spg14

Decomposition

Pm5(RuO6)2 CoO Ru RuO2

Computed at

2022-07-29 14:16:55.691929

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: agm004967331).

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 agm004967331
data_agm004967331
_cell_length_a     5.40461
_cell_length_b     5.85179
_cell_length_c     7.77309
_cell_angle_alpha  90.00000
_cell_angle_beta   90.44537
_cell_angle_gamma  90.00000
_cell_volume       245.82942
_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 0.02386 0.92645 0.25052 1.00000
  Pm2 Pm 0.52386 0.57355 0.75052 1.00000
  Pm3 Pm 0.97614 0.07355 0.74948 1.00000
  Pm4 Pm 0.47614 0.42645 0.24948 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.50000 0.00000 0.50000 1.00000
  Ru2 Ru 0.00000 0.50000 0.00000 1.00000
  O1 O 0.30501 0.69444 0.05170 1.00000
  O2 O 0.80501 0.80556 0.55170 1.00000
  O3 O 0.69499 0.30556 0.94830 1.00000
  O4 O 0.19499 0.19444 0.44830 1.00000
  O5 O 0.31591 0.70205 0.44432 1.00000
  O6 O 0.81591 0.79795 0.94432 1.00000
  O7 O 0.68409 0.29795 0.55568 1.00000
  O8 O 0.18409 0.20205 0.05568 1.00000
  O9 O 0.89220 0.53526 0.24528 1.00000
  O10 O 0.39220 0.96474 0.74528 1.00000
  O11 O 0.10780 0.46474 0.75472 1.00000
  O12 O 0.60780 0.03526 0.25472 1.00000
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