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Ag2PO2

Alexandria ALEX

Alex-ID: agm005234031 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Ag2PO2
Alex-ID
agm005234031
Elements
3
Sites
20
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
388.05
ų
Cell a
10.6982
Å
Cell b
10.1415
Å
Cell c
6.5709
Å
α angle
76.30
°
β angle
67.07
°
γ angle
36.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2PO2
Ag
8.00 · 40.0%
P
4.00 · 20.0%
O
8.00 · 40.0%

Energy & Stability

Energy above hull
0.7765
eV/atom
Formation energy
-0.5905
eV/atom
Corrected total energy
-95.9246
eV
Raw total energy
-90.3063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
4.6769
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3962_spg70

Decomposition

Ag3P11 Ag P2O5

Computed at

2023-05-08 09:14:42.922868

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: agm005234031).

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 agm005234031
data_agm005234031
_cell_length_a     10.69818
_cell_length_b     10.14145
_cell_length_c     6.57088
_cell_angle_alpha  76.29574
_cell_angle_beta   67.06889
_cell_angle_gamma  36.63537
_cell_volume       388.04972
_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
  Ag1 Ag 0.47180 0.81736 0.27045 1.00000
  Ag2 Ag 0.81736 0.47180 0.44038 1.00000
  Ag3 Ag 0.27045 0.44038 0.47180 1.00000
  Ag4 Ag 0.77820 0.43264 0.97955 1.00000
  Ag5 Ag 0.44038 0.27045 0.81736 1.00000
  Ag6 Ag 0.43264 0.77820 0.80962 1.00000
  Ag7 Ag 0.97955 0.80962 0.77820 1.00000
  Ag8 Ag 0.80962 0.97955 0.43264 1.00000
  P1 P 0.12500 0.12500 0.12500 1.00000
  P2 P 0.12500 0.12500 0.62500 1.00000
  P3 P 0.12500 0.62500 0.12500 1.00000
  P4 P 0.62500 0.12500 0.12500 1.00000
  O1 O 0.02250 0.06704 0.22945 1.00000
  O2 O 0.06704 0.02250 0.68101 1.00000
  O3 O 0.22945 0.68101 0.02250 1.00000
  O4 O 0.22750 0.18296 0.02055 1.00000
  O5 O 0.68101 0.22945 0.06704 1.00000
  O6 O 0.18296 0.22750 0.56899 1.00000
  O7 O 0.02055 0.56899 0.22750 1.00000
  O8 O 0.56899 0.02055 0.18296 1.00000
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