Np2(AgO3)3

Alexandria ALEX

Alex-ID: agm005608967 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula

Np2(AgO3)3

Alex-ID

agm005608967

Elements

Sites

Space group

R-3c (#167)

Crystal system

trigonal

Volume

471.39

Å³

Cell a

7.9375

Cell b

7.9375

Cell c

7.9375

α angle

78.01

β angle

78.01

γ angle

78.01

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Np2(AgO3)3

4.00 · 14.3%

6.00 · 21.4%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.2855

eV/atom

Formation energy

-1.7971

eV/atom

Corrected total energy

-208.4359

Raw total energy

-195.7946

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0078

DOS at Fermi level

19.4623

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C9_250_spg167

Decomposition

NpAgO4 AgO

Computed at

2023-06-14 10:49:29.579342

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: agm005608967).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005608967
data_agm005608967
_cell_length_a     7.93747
_cell_length_b     7.93747
_cell_length_c     7.93747
_cell_angle_alpha  78.01365
_cell_angle_beta   78.01365
_cell_angle_gamma  78.01362
_cell_volume       471.38975
_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 0.15345 0.15345 0.15345 1.00000
  Np2 Np 0.65345 0.65345 0.65345 1.00000
  Np3 Np 0.84655 0.84655 0.84655 1.00000
  Np4 Np 0.34655 0.34655 0.34655 1.00000
  Ag1 Ag 0.41574 0.75000 0.08426 1.00000
  Ag2 Ag 0.25000 0.91574 0.58426 1.00000
  Ag3 Ag 0.91574 0.58426 0.25000 1.00000
  Ag4 Ag 0.08426 0.41574 0.75000 1.00000
  Ag5 Ag 0.75000 0.08426 0.41574 1.00000
  Ag6 Ag 0.58426 0.25000 0.91574 1.00000
  O1 O 0.72420 0.00153 0.01166 1.00000
  O2 O 0.99847 0.98834 0.27580 1.00000
  O3 O 0.25000 0.39490 0.10510 1.00000
  O4 O 0.49847 0.77580 0.48834 1.00000
  O5 O 0.60510 0.89490 0.75000 1.00000
  O6 O 0.89490 0.75000 0.60510 1.00000
  O7 O 0.22420 0.51166 0.50153 1.00000
  O8 O 0.51166 0.50153 0.22420 1.00000
  O9 O 0.98834 0.27580 0.99847 1.00000
  O10 O 0.01166 0.72420 0.00153 1.00000
  O11 O 0.48834 0.49847 0.77580 1.00000
  O12 O 0.39490 0.10510 0.25000 1.00000
  O13 O 0.77580 0.48834 0.49847 1.00000
  O14 O 0.10510 0.25000 0.39490 1.00000
  O15 O 0.50153 0.22420 0.51166 1.00000
  O16 O 0.75000 0.60510 0.89490 1.00000
  O17 O 0.00153 0.01166 0.72420 1.00000
  O18 O 0.27580 0.99847 0.98834 1.00000

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