Navigation

HEAS Data Platform · Materials Science Database

Np2Ag5O12

Alexandria ALEX

Alex-ID: agm005646632 · Space group: P-1 (#2)

Basic Information

Formula
Np2Ag5O12
Alex-ID
agm005646632
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
320.93
ų
Cell a
6.8577
Å
Cell b
6.3078
Å
Cell c
10.5527
Å
α angle
104.33
°
β angle
106.27
°
γ angle
122.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2Ag5O12
Np
2.00 · 10.5%
Ag
5.00 · 26.3%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1114
eV/atom
Formation energy
-1.5413
eV/atom
Corrected total energy
-128.9212
eV
Raw total energy
-120.4937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6982
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_475_spg2

Decomposition

NpAgO4 AgO AgO5

Computed at

2023-06-27 21:28:54.069275

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: agm005646632).

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 agm005646632
data_agm005646632
_cell_length_a     6.85775
_cell_length_b     6.30776
_cell_length_c     10.55274
_cell_angle_alpha  104.32590
_cell_angle_beta   106.27312
_cell_angle_gamma  122.65552
_cell_volume       320.92662
_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
  Np1 Np 0.75901 0.00194 0.00933 1.00000
  Np2 Np 0.24099 0.99806 0.99067 1.00000
  Ag1 Ag 0.29135 0.58062 0.50729 1.00000
  Ag2 Ag 0.47607 0.76670 0.26505 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.52393 0.23330 0.73495 1.00000
  Ag5 Ag 0.70865 0.41938 0.49271 1.00000
  O1 O 0.01605 0.93734 0.10315 1.00000
  O2 O 0.97659 0.60684 0.84296 1.00000
  O3 O 0.50299 0.61520 0.86703 1.00000
  O4 O 0.12130 0.78483 0.55735 1.00000
  O5 O 0.61674 0.70114 0.45838 1.00000
  O6 O 0.51064 0.07432 0.89696 1.00000
  O7 O 0.48936 0.92568 0.10304 1.00000
  O8 O 0.87870 0.21517 0.44265 1.00000
  O9 O 0.38326 0.29886 0.54162 1.00000
  O10 O 0.02341 0.39316 0.15704 1.00000
  O11 O 0.49701 0.38480 0.13297 1.00000
  O12 O 0.98395 0.06266 0.89685 1.00000
Get direct link