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NiAgO4

Alexandria ALEX

Alex-ID: agm002173591 · Space group: P-1 (#2)

Basic Information

Formula
NiAgO4
Alex-ID
agm002173591
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
134.98
ų
Cell a
5.0458
Å
Cell b
5.0739
Å
Cell c
5.9583
Å
α angle
105.74
°
β angle
112.41
°
γ angle
89.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiAgO4
Ni
2.00 · 16.7%
O
8.00 · 66.7%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1074
eV/atom
Formation energy
-0.4932
eV/atom
Corrected total energy
-62.8542
eV
Raw total energy
-52.9079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
5.7538
Total magnetisation
3.3373
μB

Additional Information

Prototype ID

ABC4_551_spg2

Decomposition

AgO AgO5 NiO

Computed at

2018-06-15 20:38:06

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: agm002173591).

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 agm002173591
data_agm002173591
_cell_length_a     5.04583
_cell_length_b     5.07390
_cell_length_c     5.95832
_cell_angle_alpha  105.73740
_cell_angle_beta   112.40516
_cell_angle_gamma  89.49026
_cell_volume       134.97605
_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
  Ni1 Ni 0.02793 0.99677 0.00231 1.00000
  Ni2 Ni 0.22207 0.75323 0.49769 1.00000
  O1 O 0.39145 0.89282 0.89888 1.00000
  O2 O 0.60637 0.65718 0.46688 1.00000
  O3 O 0.25955 0.12270 0.39698 1.00000
  O4 O 0.08752 0.38863 0.97055 1.00000
  O5 O 0.99045 0.62730 0.10302 1.00000
  O6 O 0.16248 0.36137 0.52945 1.00000
  O7 O 0.85855 0.85718 0.60112 1.00000
  O8 O 0.64363 0.09282 0.03312 1.00000
  Ag1 Ag 0.52258 0.50253 0.99560 1.00000
  Ag2 Ag 0.72742 0.24747 0.50440 1.00000
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