Navigation

HEAS Data Platform · Materials Science Database

K2Pa2AgO7

Alexandria ALEX

Alex-ID: agm004590708 · Space group: I4/mmm (#139)

Basic Information

Formula
K2Pa2AgO7
Alex-ID
agm004590708
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
214.08
ų
Cell a
4.3879
Å
Cell b
4.3879
Å
Cell c
11.5440
Å
α angle
79.04
°
β angle
79.04
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Pa2AgO7
K
2.00 · 16.7%
Pa
2.00 · 16.7%
Ag
1.00 · 8.3%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1854
eV/atom
Formation energy
-2.8624
eV/atom
Corrected total energy
-93.1087
eV
Raw total energy
-88.1927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6850
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C2D7_13_spg12

Decomposition

KPaO3 AgO

Computed at

2022-06-26 12:47:36.261853

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: agm004590708).

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 agm004590708
data_agm004590708
_cell_length_a     4.38792
_cell_length_b     4.38792
_cell_length_c     11.54400
_cell_angle_alpha  79.04142
_cell_angle_beta   79.04142
_cell_angle_gamma  89.99476
_cell_volume       214.08388
_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
  K1 K 0.80869 0.80869 0.38255 1.00000
  K2 K 0.19131 0.19131 0.61745 1.00000
  Pa1 Pa 0.59637 0.59637 0.80684 1.00000
  Pa2 Pa 0.40363 0.40363 0.19316 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.31239 0.31239 0.37560 1.00000
  O3 O 0.68761 0.68761 0.62440 1.00000
  O4 O 0.90585 0.40607 0.18872 1.00000
  O5 O 0.40607 0.90585 0.18872 1.00000
  O6 O 0.59393 0.09415 0.81128 1.00000
  O7 O 0.09415 0.59393 0.81128 1.00000
Get direct link