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Ag6P6O19

Alexandria ALEX

Alex-ID: agm003239757 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ag6P6O19
Alex-ID
agm003239757
Elements
3
Sites
31
Space group
R-3 (#148)
Crystal system
trigonal
Volume
477.65
ų
Cell a
9.3346
Å
Cell b
9.3346
Å
Cell c
9.3346
Å
α angle
114.44
°
β angle
114.44
°
γ angle
114.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag6P6O19
Ag
6.00 · 19.4%
P
6.00 · 19.4%
O
19.00 · 61.3%

Energy & Stability

Energy above hull
0.0967
eV/atom
Formation energy
-1.8243
eV/atom
Corrected total energy
-200.3252
eV
Raw total energy
-186.9817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5648
Total magnetisation
2.1027
μB

Additional Information

Prototype ID

A6B6C19_7_spg148

Decomposition

Ag2P2O7 AgPO3

Computed at

2021-12-24 15:39:01.758509

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: agm003239757).

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 agm003239757
data_agm003239757
_cell_length_a     9.33464
_cell_length_b     9.33464
_cell_length_c     9.33464
_cell_angle_alpha  114.43927
_cell_angle_beta   114.43927
_cell_angle_gamma  114.43927
_cell_volume       477.64750
_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 0.77114 0.32081 0.46870 1.00000
  Ag2 Ag 0.32081 0.46870 0.77114 1.00000
  Ag3 Ag 0.46870 0.77114 0.32081 1.00000
  Ag4 Ag 0.22725 0.67759 0.53001 1.00000
  Ag5 Ag 0.67759 0.53001 0.22725 1.00000
  Ag6 Ag 0.53001 0.22725 0.67759 1.00000
  P1 P 0.97001 0.22120 0.84660 1.00000
  P2 P 0.22120 0.84660 0.97001 1.00000
  P3 P 0.84660 0.97001 0.22120 1.00000
  P4 P 0.02863 0.77740 0.15205 1.00000
  P5 P 0.77740 0.15205 0.02863 1.00000
  P6 P 0.15205 0.02863 0.77740 1.00000
  O1 O 0.44438 0.97574 0.18244 1.00000
  O2 O 0.97574 0.18244 0.44438 1.00000
  O3 O 0.18244 0.44438 0.97574 1.00000
  O4 O 0.55415 0.02265 0.81610 1.00000
  O5 O 0.02265 0.81610 0.55415 1.00000
  O6 O 0.81610 0.55415 0.02265 1.00000
  O7 O 0.96169 0.23770 0.02137 1.00000
  O8 O 0.23770 0.02137 0.96169 1.00000
  O9 O 0.02137 0.96169 0.23770 1.00000
  O10 O 0.03705 0.76145 0.97748 1.00000
  O11 O 0.76145 0.97748 0.03705 1.00000
  O12 O 0.97748 0.03705 0.76145 1.00000
  O13 O 0.75633 0.12247 0.64782 1.00000
  O14 O 0.12247 0.64782 0.75633 1.00000
  O15 O 0.64782 0.75633 0.12247 1.00000
  O16 O 0.24220 0.87582 0.35064 1.00000
  O17 O 0.87582 0.35064 0.24220 1.00000
  O18 O 0.35064 0.24220 0.87582 1.00000
  O19 O 0.49916 0.49916 0.49916 1.00000
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