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SrNp2NiO8

Alexandria ALEX

Alex-ID: agm004888198 · Space group: C2/m (#12)

Basic Information

Formula
SrNp2NiO8
Alex-ID
agm004888198
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
173.93
ų
Cell a
4.9917
Å
Cell b
4.9955
Å
Cell c
6.9943
Å
α angle
89.12
°
β angle
89.11
°
γ angle
85.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNp2NiO8
Sr
1.00 · 8.3%
Np
2.00 · 16.7%
Ni
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0782
eV/atom
Formation energy
-2.8950
eV/atom
Corrected total energy
-107.7605
eV
Raw total energy
-99.9781
eV

Electronic Structure

Indirect band gap
0.1725
eV
Direct band gap
0.2166
eV
DOS at Fermi level
4.9058
Total magnetisation
4.0001
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

NpNiO4 SrNpO4

Computed at

2023-01-05 01:43:34.622063

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: agm004888198).

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 agm004888198
data_agm004888198
_cell_length_a     4.99170
_cell_length_b     4.99549
_cell_length_c     6.99429
_cell_angle_alpha  89.11749
_cell_angle_beta   89.11409
_cell_angle_gamma  85.90382
_cell_volume       173.92547
_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
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.49756 0.49756 0.75836 1.00000
  Np2 Np 0.50244 0.50244 0.24164 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  O1 O 0.21335 0.78670 0.21837 1.00000
  O2 O 0.68294 0.68204 0.00501 1.00000
  O3 O 0.78602 0.21268 0.21837 1.00000
  O4 O 0.78665 0.21330 0.78163 1.00000
  O5 O 0.31706 0.31796 0.99499 1.00000
  O6 O 0.21398 0.78732 0.78163 1.00000
  O7 O 0.66886 0.66781 0.51127 1.00000
  O8 O 0.33114 0.33219 0.48873 1.00000
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