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NpAgSbO

Alexandria ALEX

Alex-ID: agm005202563 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
NpAgSbO
Alex-ID
agm005202563
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
159.49
ų
Cell a
4.0359
Å
Cell b
4.0359
Å
Cell c
9.7913
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpAgSbO
Np
2.00 · 25.0%
Ag
2.00 · 25.0%
Sb
2.00 · 25.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0503
eV/atom
Formation energy
-1.4337
eV/atom
Corrected total energy
-61.2147
eV
Raw total energy
-59.8101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0939
Total magnetisation
6.6515
μB

Additional Information

Prototype ID

ABCD_1525_spg129

Decomposition

Np2SbO2 Sb Ag

Computed at

2022-07-10 15:54:21.941972

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: agm005202563).

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 agm005202563
data_agm005202563
_cell_length_a     4.03591
_cell_length_b     4.03591
_cell_length_c     9.79134
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       159.48719
_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 0.00000 0.50000 0.88145 1.00000
  Np2 Np 0.50000 0.00000 0.11855 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.50000 0.00000 0.71023 1.00000
  Sb2 Sb 0.00000 0.50000 0.28977 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.00000 0.00000 0.00000 1.00000
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