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PrAg(PO3)2

Alexandria ALEX

Alex-ID: agm004945003 · Space group: C2/c (#15)

Basic Information

Formula
PrAg(PO3)2
Alex-ID
agm004945003
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
339.71
ų
Cell a
7.0279
Å
Cell b
7.0279
Å
Cell c
8.0562
Å
α angle
107.49
°
β angle
107.49
°
γ angle
102.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrAg(PO3)2
Pr
2.00 · 10.0%
Ag
2.00 · 10.0%
P
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2936
eV/atom
Formation energy
-2.5032
eV/atom
Corrected total energy
-146.4730
eV
Raw total energy
-138.0455
eV

Electronic Structure

Indirect band gap
1.7253
eV
Direct band gap
1.7633
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1674_spg15

Decomposition

Pr(PO3)3 Ag3P11 PrPO4 Ag

Computed at

2022-07-31 00:54:11.663996

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: agm004945003).

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 agm004945003
data_agm004945003
_cell_length_a     7.02793
_cell_length_b     7.02793
_cell_length_c     8.05619
_cell_angle_alpha  107.49336
_cell_angle_beta   107.49336
_cell_angle_gamma  102.92110
_cell_volume       339.71211
_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 0.56585 0.43415 0.25000 1.00000
  Pr2 Pr 0.43415 0.56585 0.75000 1.00000
  Ag1 Ag 0.17195 0.82805 0.25000 1.00000
  Ag2 Ag 0.82805 0.17195 0.75000 1.00000
  P1 P 0.47476 0.12216 0.73624 1.00000
  P2 P 0.87784 0.52524 0.76376 1.00000
  P3 P 0.52524 0.87784 0.26376 1.00000
  P4 P 0.12216 0.47476 0.23624 1.00000
  O1 O 0.90560 0.44252 0.24768 1.00000
  O2 O 0.55748 0.09440 0.25232 1.00000
  O3 O 0.09440 0.55748 0.75232 1.00000
  O4 O 0.44252 0.90560 0.74768 1.00000
  O5 O 0.14262 0.32409 0.06367 1.00000
  O6 O 0.67591 0.85738 0.43633 1.00000
  O7 O 0.85738 0.67591 0.93633 1.00000
  O8 O 0.32409 0.14262 0.56367 1.00000
  O9 O 0.29952 0.48495 0.41118 1.00000
  O10 O 0.51505 0.70048 0.08882 1.00000
  O11 O 0.70048 0.51505 0.58882 1.00000
  O12 O 0.48495 0.29952 0.91118 1.00000
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