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Pm4RuO10

Alexandria ALEX

Alex-ID: agm005994334 · Space group: I4/m (#87)

Basic Information

Formula
Pm4RuO10
Alex-ID
agm005994334
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
202.31
ų
Cell a
5.5105
Å
Cell b
6.6562
Å
Cell c
6.6562
Å
α angle
80.13
°
β angle
65.55
°
γ angle
65.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4RuO10
Pm
4.00 · 26.7%
Ru
1.00 · 6.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.2463
eV/atom
Formation energy
-2.7462
eV/atom
Corrected total energy
-119.0527
eV
Raw total energy
-112.0298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6960
Total magnetisation
4.0627
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Pm5(RuO6)2 RuO4 PmO2

Computed at

2023-08-08 10:19:35.707474

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: agm005994334).

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 agm005994334
data_agm005994334
_cell_length_a     5.51051
_cell_length_b     6.65619
_cell_length_c     6.65619
_cell_angle_alpha  80.13396
_cell_angle_beta   65.54750
_cell_angle_gamma  65.54751
_cell_volume       202.30956
_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 0.40172 0.79506 0.40151 1.00000
  Pm2 Pm 0.80322 0.59849 0.79506 1.00000
  Pm3 Pm 0.19678 0.40151 0.20494 1.00000
  Pm4 Pm 0.59828 0.20494 0.59849 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25000 0.50000 0.50000 1.00000
  O2 O 0.68498 0.27096 0.91684 1.00000
  O3 O 0.04407 0.08316 0.27096 1.00000
  O4 O 0.39818 0.91684 0.72904 1.00000
  O5 O 0.87278 0.72904 0.08316 1.00000
  O6 O 0.31502 0.72904 0.08316 1.00000
  O7 O 0.75000 0.50000 0.50000 1.00000
  O8 O 0.12722 0.27096 0.91684 1.00000
  O9 O 0.60182 0.08316 0.27096 1.00000
  O10 O 0.95593 0.91684 0.72904 1.00000
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