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PmPr2O9

Alexandria ALEX

Alex-ID: agm101423741 · Space group: P1 (#1)

Basic Information

Formula
PmPr2O9
Alex-ID
agm101423741
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
171.10
ų
Cell a
4.5372
Å
Cell b
6.5088
Å
Cell c
6.6488
Å
α angle
119.38
°
β angle
90.43
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr2O9
Pm
1.00 · 8.3%
Pr
2.00 · 16.7%
O
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1610
eV/atom
Formation energy
-2.4220
eV/atom
Corrected total energy
-88.0059
eV
Raw total energy
-81.6853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0288
eV
DOS at Fermi level
3.6521
Total magnetisation
3.0220
μB

Additional Information

Prototype ID

AB2C9_766_spg1

Decomposition

PmO8 PrO2 PmO2

Computed at

2025-05-20 12:26:04

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: agm101423741).

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 agm101423741
data_agm101423741
_cell_length_a     4.53723
_cell_length_b     6.50879
_cell_length_c     6.64885
_cell_angle_alpha  119.37601
_cell_angle_beta   90.42974
_cell_angle_gamma  89.94301
_cell_volume       171.10014
_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 0.96536 0.00765 0.01344 1.00000
  Pr1 Pr 0.96435 0.32455 0.65115 1.00000
  Pr2 Pr 0.23771 0.65460 0.33453 1.00000
  O1 O 0.47422 0.07412 0.65936 1.00000
  O2 O 0.00112 0.36372 0.01586 1.00000
  O3 O 0.99887 0.68934 0.65352 1.00000
  O4 O 0.47940 0.53262 0.83249 1.00000
  O5 O 0.47746 0.75419 0.01009 1.00000
  O6 O 0.47841 0.03653 0.84147 1.00000
  O7 O 0.61767 0.35745 0.32655 1.00000
  O8 O 0.95626 0.94862 0.32638 1.00000
  O9 O 0.34916 0.25661 0.33516 1.00000
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