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K2SrNp3O12

Alexandria ALEX

Alex-ID: agm030491889 · Space group: C2/m (#12)

Basic Information

Formula
K2SrNp3O12
Alex-ID
agm030491889
Elements
4
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
314.38
ų
Cell a
7.3988
Å
Cell b
7.3988
Å
Cell c
7.3607
Å
α angle
64.40
°
β angle
115.60
°
γ angle
114.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2SrNp3O12
K
2.00 · 11.1%
Sr
1.00 · 5.6%
Np
3.00 · 16.7%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-3.0964
eV/atom
Corrected total energy
-157.9489
eV
Raw total energy
-149.5214
eV

Electronic Structure

Indirect band gap
0.0041
eV
Direct band gap
0.0041
eV
DOS at Fermi level
8.2780
Total magnetisation
1.0056
μB

Additional Information

Prototype ID

AB2C3D12_99_spg166

Decomposition

KNpO4 SrNpO4

Computed at

2024-12-24 17:02:09

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: agm030491889).

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 agm030491889
data_agm030491889
_cell_length_a     7.39875
_cell_length_b     7.39875
_cell_length_c     7.36074
_cell_angle_alpha  64.40400
_cell_angle_beta   115.59600
_cell_angle_gamma  114.61219
_cell_volume       314.37640
_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
  K1 K 0.60893 0.39107 0.34141 1.00000
  K2 K 0.39319 0.60681 0.66595 1.00000
  Sr1 Sr 0.00067 0.99933 0.99994 1.00000
  Np1 Np 0.50058 0.99949 0.99968 1.00000
  Np2 Np 0.00055 0.99945 0.49964 1.00000
  Np3 Np 0.00051 0.49942 0.99968 1.00000
  O1 O 0.24693 0.11648 0.75350 1.00000
  O2 O 0.99875 0.60884 0.18524 1.00000
  O3 O 0.39116 0.00125 0.18524 1.00000
  O4 O 0.88352 0.75307 0.75350 1.00000
  O5 O 0.85153 0.14847 0.49272 1.00000
  O6 O 0.31892 0.68108 0.02490 1.00000
  O7 O 0.75420 0.88242 0.24577 1.00000
  O8 O 0.00215 0.39000 0.81394 1.00000
  O9 O 0.61000 0.99785 0.81394 1.00000
  O10 O 0.11758 0.24580 0.24577 1.00000
  O11 O 0.14950 0.85050 0.50626 1.00000
  O12 O 0.68206 0.31794 0.97377 1.00000
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