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YAg(NO3)2

Alexandria ALEX

Alex-ID: agm004944481 · Space group: C2/c (#15)

Basic Information

Formula
YAg(NO3)2
Alex-ID
agm004944481
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
263.57
ų
Cell a
6.2355
Å
Cell b
6.2355
Å
Cell c
7.3281
Å
α angle
98.15
°
β angle
98.15
°
γ angle
107.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YAg(NO3)2
Y
2.00 · 10.0%
Ag
2.00 · 10.0%
N
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2758
eV/atom
Formation energy
-1.3220
eV/atom
Corrected total energy
-136.3770
eV
Raw total energy
-127.9495
eV

Electronic Structure

Indirect band gap
0.3458
eV
Direct band gap
0.3458
eV
DOS at Fermi level
-0.1303
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_484_spg15

Decomposition

Y(NO3)3 Y2O3 N2 Ag

Computed at

2022-07-27 22:47:12.741258

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: agm004944481).

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 agm004944481
data_agm004944481
_cell_length_a     6.23552
_cell_length_b     6.23552
_cell_length_c     7.32814
_cell_angle_alpha  98.14852
_cell_angle_beta   98.14852
_cell_angle_gamma  107.65127
_cell_volume       263.57128
_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
  Y1 Y 0.57285 0.42715 0.25000 1.00000
  Y2 Y 0.42715 0.57285 0.75000 1.00000
  Ag1 Ag 0.10441 0.89559 0.25000 1.00000
  Ag2 Ag 0.89559 0.10441 0.75000 1.00000
  N1 N 0.40080 0.11586 0.80747 1.00000
  N2 N 0.88414 0.59920 0.69253 1.00000
  N3 N 0.59920 0.88414 0.19253 1.00000
  N4 N 0.11586 0.40080 0.30747 1.00000
  O1 O 0.96595 0.50494 0.26536 1.00000
  O2 O 0.49506 0.03405 0.23464 1.00000
  O3 O 0.03405 0.49506 0.73464 1.00000
  O4 O 0.50494 0.96595 0.76536 1.00000
  O5 O 0.16051 0.27097 0.16386 1.00000
  O6 O 0.72903 0.83949 0.33614 1.00000
  O7 O 0.83949 0.72903 0.83614 1.00000
  O8 O 0.27097 0.16051 0.66386 1.00000
  O9 O 0.31518 0.54111 0.42161 1.00000
  O10 O 0.45889 0.68482 0.07839 1.00000
  O11 O 0.68482 0.45889 0.57839 1.00000
  O12 O 0.54111 0.31518 0.92161 1.00000
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