Navigation

HEAS Data Platform · Materials Science Database

PaCr(AgO4)2

Alexandria ALEX

Alex-ID: agm004888063 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
PaCr(AgO4)2
Alex-ID
agm004888063
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
199.48
ų
Cell a
6.6577
Å
Cell b
6.6577
Å
Cell c
6.6577
Å
α angle
122.69
°
β angle
122.69
°
γ angle
85.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaCr(AgO4)2
Pa
1.00 · 8.3%
Cr
1.00 · 8.3%
Ag
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3668
eV/atom
Formation energy
-1.5475
eV/atom
Corrected total energy
-83.0599
eV
Raw total energy
-75.4286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
13.0155
Total magnetisation
0.5788
μB

Additional Information

Prototype ID

ABC2D8_340_spg216

Decomposition

Pa3AgO8 CrAgO2 AgO5

Computed at

2023-01-06 06:13:23.242226

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: agm004888063).

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 agm004888063
data_agm004888063
_cell_length_a     6.65768
_cell_length_b     6.65768
_cell_length_c     6.65768
_cell_angle_alpha  122.69012
_cell_angle_beta   122.69012
_cell_angle_gamma  85.40049
_cell_volume       199.48139
_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 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.25000 0.75000 0.50000 1.00000
  Ag1 Ag 0.75000 0.25000 0.50000 1.00000
  Ag2 Ag 0.50000 0.50000 0.00000 1.00000
  O1 O 0.37110 0.10148 0.26962 1.00000
  O2 O 0.34694 0.63074 0.28380 1.00000
  O3 O 0.34694 0.06314 0.71620 1.00000
  O4 O 0.83186 0.10148 0.73038 1.00000
  O5 O 0.93686 0.65306 0.28380 1.00000
  O6 O 0.89852 0.16814 0.26962 1.00000
  O7 O 0.89852 0.62890 0.73038 1.00000
  O8 O 0.36926 0.65306 0.71620 1.00000
Get direct link