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PaCo(AgO3)2

Alexandria ALEX

Alex-ID: agm004950006 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
PaCo(AgO3)2
Alex-ID
agm004950006
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
124.06
ų
Cell a
5.5300
Å
Cell b
5.5296
Å
Cell c
5.6713
Å
α angle
60.79
°
β angle
60.78
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaCo(AgO3)2
Pa
1.00 · 10.0%
Co
1.00 · 10.0%
Ag
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1959
eV/atom
Formation energy
-1.7466
eV/atom
Corrected total energy
-69.5401
eV
Raw total energy
-63.4523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
8.1472
Total magnetisation
2.0224
μB

Additional Information

Prototype ID

ABC2D6_608_spg87

Decomposition

AgO5 CoAgO2 Pa3AgO8 AgO

Computed at

2022-07-29 12:51:32.293427

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: agm004950006).

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 agm004950006
data_agm004950006
_cell_length_a     5.52999
_cell_length_b     5.52963
_cell_length_c     5.67128
_cell_angle_alpha  60.79144
_cell_angle_beta   60.78241
_cell_angle_gamma  59.99764
_cell_volume       124.06337
_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 0.81616 0.81616 0.55151 1.00000
  Co1 Co 0.31617 0.31617 0.05150 1.00000
  Ag1 Ag 0.56691 0.56615 0.30033 1.00000
  Ag2 Ag 0.06527 0.06608 0.80305 1.00000
  O1 O 0.54726 0.17281 0.28307 1.00000
  O2 O 0.17358 0.99609 0.28380 1.00000
  O3 O 0.99677 0.54556 0.28484 1.00000
  O4 O 0.45874 0.63627 0.81913 1.00000
  O5 O 0.63557 0.08679 0.81813 1.00000
  O6 O 0.08517 0.45953 0.81984 1.00000
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