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Pr3P2O

Alexandria ALEX

Alex-ID: agm003416092 · Space group: C2/c (#15)

Basic Information

Formula
Pr3P2O
Alex-ID
agm003416092
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
281.38
ų
Cell a
5.8476
Å
Cell b
8.0308
Å
Cell c
6.9616
Å
α angle
106.72
°
β angle
114.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3P2O
Pr
6.00 · 50.0%
P
4.00 · 33.3%
O
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0869
eV/atom
Formation energy
-1.9705
eV/atom
Corrected total energy
-83.9052
eV
Raw total energy
-82.5007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0359
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1316_spg15

Decomposition

Pr2O3 Pr6P5 PrP

Computed at

2022-02-22 23:28:15.007758

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: agm003416092).

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 agm003416092
data_agm003416092
_cell_length_a     5.84757
_cell_length_b     8.03080
_cell_length_c     6.96165
_cell_angle_alpha  106.72483
_cell_angle_beta   114.83362
_cell_angle_gamma  90.00000
_cell_volume       281.38195
_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
  Pr1 Pr 0.45798 0.25000 0.00000 1.00000
  Pr2 Pr 0.54202 0.75000 1.00000 1.00000
  Pr3 Pr 0.15414 0.07784 0.31005 1.00000
  Pr4 Pr 0.84409 0.42216 0.68995 1.00000
  Pr5 Pr 0.15591 0.57784 0.31005 1.00000
  Pr6 Pr 0.84586 0.92216 0.68995 1.00000
  P1 P 0.67218 0.58590 0.34355 1.00000
  P2 P 0.67137 0.08590 0.34355 1.00000
  P3 P 0.32863 0.91410 0.65645 1.00000
  P4 P 0.32782 0.41410 0.65645 1.00000
  O1 O 0.95122 0.75000 0.00000 1.00000
  O2 O 0.04878 0.25000 1.00000 1.00000
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