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Sr2Np(AsO)2

Alexandria ALEX

Alex-ID: agm017198761 · Space group: C2/m (#12)

Basic Information

Formula
Sr2Np(AsO)2
Alex-ID
agm017198761
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
154.12
ų
Cell a
6.4792
Å
Cell b
6.4792
Å
Cell c
6.6343
Å
α angle
64.92
°
β angle
115.08
°
γ angle
141.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Np(AsO)2
Sr
2.00 · 28.6%
Np
1.00 · 14.3%
As
2.00 · 28.6%
O
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1598
eV/atom
Corrected total energy
-50.6538
eV
Raw total energy
-49.2492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
5.3769
Total magnetisation
2.7522
μB

Additional Information

Prototype ID

AB2C2D2_66_spg71

Decomposition

SrAs NpO2

Computed at

2024-12-20 00:03:47

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: agm017198761).

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 agm017198761
data_agm017198761
_cell_length_a     6.47916
_cell_length_b     6.47916
_cell_length_c     6.63429
_cell_angle_alpha  64.91699
_cell_angle_beta   115.08301
_cell_angle_gamma  141.73982
_cell_volume       154.12267
_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 0.20072 0.79928 0.22364 1.00000
  Sr2 Sr 0.79928 0.20072 0.77636 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  As1 As 0.46883 0.53117 0.17095 1.00000
  As2 As 0.53117 0.46883 0.82905 1.00000
  O1 O 0.17910 0.82090 0.59059 1.00000
  O2 O 0.82090 0.17910 0.40941 1.00000
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