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Pa2AgO5

Alexandria ALEX

Alex-ID: agm005942657 · Space group: Cmcm (#63)

Basic Information

Formula
Pa2AgO5
Alex-ID
agm005942657
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
274.32
ų
Cell a
4.2268
Å
Cell b
6.3225
Å
Cell c
10.8913
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2AgO5
Pa
4.00 · 25.0%
Ag
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.2557
eV/atom
Formation energy
-3.2761
eV/atom
Corrected total energy
-145.6964
eV
Raw total energy
-138.6735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0908
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_1139_spg63

Decomposition

Pa2O5 Ag

Computed at

2023-09-02 20:53:01

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: agm005942657).

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 agm005942657
data_agm005942657
_cell_length_a     4.22685
_cell_length_b     6.32245
_cell_length_c     10.89129
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00003
_cell_angle_gamma  109.52833
_cell_volume       274.31657
_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
  Pa1 Pa 0.86433 0.72865 0.43425 1.00000
  Pa2 Pa 0.86433 0.72865 0.06575 1.00000
  Pa3 Pa 0.13567 0.27135 0.56575 1.00000
  Pa4 Pa 0.13567 0.27135 0.93425 1.00000
  Ag1 Ag 0.46739 0.93478 0.75000 1.00000
  Ag2 Ag 0.53261 0.06522 0.25000 1.00000
  O1 O 0.95545 0.91091 0.89298 1.00000
  O2 O 0.95545 0.91091 0.60702 1.00000
  O3 O 0.31297 0.62594 0.47245 1.00000
  O4 O 0.31297 0.62594 0.02755 1.00000
  O5 O 0.80375 0.60750 0.25000 1.00000
  O6 O 0.19625 0.39250 0.75000 1.00000
  O7 O 0.68703 0.37406 0.52755 1.00000
  O8 O 0.68703 0.37406 0.97245 1.00000
  O9 O 0.04455 0.08909 0.10702 1.00000
  O10 O 0.04455 0.08909 0.39298 1.00000
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