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PaNiAgO5

Alexandria ALEX

Alex-ID: agm005065151 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
PaNiAgO5
Alex-ID
agm005065151
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
202.59
ų
Cell a
5.6306
Å
Cell b
5.6308
Å
Cell c
7.3219
Å
α angle
90.56
°
β angle
90.56
°
γ angle
119.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaNiAgO5
Pa
2.00 · 12.5%
Ni
2.00 · 12.5%
Ag
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.2328
eV/atom
Formation energy
-1.9021
eV/atom
Corrected total energy
-116.2829
eV
Raw total energy
-104.9320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
9.6785
Total magnetisation
2.5320
μB

Additional Information

Prototype ID

ABCD5_209_spg15

Decomposition

AgO5 Pa3AgO8 NiO AgO

Computed at

2022-07-19 12:36:47.515280

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: agm005065151).

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 agm005065151
data_agm005065151
_cell_length_a     5.63058
_cell_length_b     5.63081
_cell_length_c     7.32189
_cell_angle_alpha  90.56264
_cell_angle_beta   90.56061
_cell_angle_gamma  119.20367
_cell_volume       202.59344
_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 0.50000 1.00000
  Pa2 Pa 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.34455 0.65544 0.25001 1.00000
  Ni2 Ni 0.65545 0.34456 0.74999 1.00000
  Ag1 Ag 0.64580 0.35420 0.25000 1.00000
  Ag2 Ag 0.35420 0.64580 0.75000 1.00000
  O1 O 0.13057 0.86943 0.25000 1.00000
  O2 O 0.86943 0.13057 0.75000 1.00000
  O3 O 0.05542 0.34092 0.14788 1.00000
  O4 O 0.94458 0.65908 0.85212 1.00000
  O5 O 0.65908 0.94458 0.35213 1.00000
  O6 O 0.34092 0.05542 0.64787 1.00000
  O7 O 0.76590 0.53745 0.52127 1.00000
  O8 O 0.23410 0.46255 0.47873 1.00000
  O9 O 0.46253 0.23409 0.97873 1.00000
  O10 O 0.53747 0.76591 0.02127 1.00000
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