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Pm2CdRuO8

Alexandria ALEX

Alex-ID: agm004899298 · Space group: P-1 (#2)

Basic Information

Formula
Pm2CdRuO8
Alex-ID
agm004899298
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
171.48
ų
Cell a
4.6941
Å
Cell b
5.0062
Å
Cell c
7.3276
Å
α angle
87.28
°
β angle
87.81
°
γ angle
93.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2CdRuO8
Pm
2.00 · 16.7%
Cd
1.00 · 8.3%
Ru
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1315
eV/atom
Formation energy
-2.2130
eV/atom
Corrected total energy
-85.9228
eV
Raw total energy
-80.3045
eV

Electronic Structure

Indirect band gap
0.3300
eV
Direct band gap
0.4087
eV
DOS at Fermi level
0.1167
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

Pm5(RuO6)2 PmO2 RuO4 CdO

Computed at

2023-01-06 03:04:20.961731

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: agm004899298).

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 agm004899298
data_agm004899298
_cell_length_a     4.69410
_cell_length_b     5.00617
_cell_length_c     7.32764
_cell_angle_alpha  87.28336
_cell_angle_beta   87.80734
_cell_angle_gamma  93.79258
_cell_volume       171.47739
_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 0.42934 0.46042 0.74963 1.00000
  Pm2 Pm 0.57066 0.53958 0.25037 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  O1 O 0.13207 0.74864 0.17749 1.00000
  O2 O 0.70192 0.74877 0.95494 1.00000
  O3 O 0.78105 0.12797 0.19731 1.00000
  O4 O 0.86793 0.25136 0.82251 1.00000
  O5 O 0.29808 0.25123 0.04506 1.00000
  O6 O 0.21895 0.87203 0.80269 1.00000
  O7 O 0.69697 0.69190 0.52407 1.00000
  O8 O 0.30303 0.30810 0.47593 1.00000
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