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Sr2Np(CuO3)2

Alexandria ALEX

Alex-ID: agm004570872 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sr2Np(CuO3)2
Alex-ID
agm004570872
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
168.76
ų
Cell a
6.0491
Å
Cell b
6.0491
Å
Cell c
6.3686
Å
α angle
61.65
°
β angle
61.65
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Np(CuO3)2
Sr
2.00 · 18.2%
Np
1.00 · 9.1%
Cu
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1978
eV/atom
Formation energy
-2.4828
eV/atom
Corrected total energy
-81.7000
eV
Raw total energy
-77.4862
eV

Electronic Structure

Indirect band gap
0.6390
eV
Direct band gap
0.6972
eV
DOS at Fermi level
-0.3250
Total magnetisation
0.9647
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

Sr2NpO5 Cu CuO

Computed at

2022-06-24 12:39:29.969073

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: agm004570872).

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 agm004570872
data_agm004570872
_cell_length_a     6.04907
_cell_length_b     6.04907
_cell_length_c     6.36863
_cell_angle_alpha  61.64643
_cell_angle_beta   61.64643
_cell_angle_gamma  60.00000
_cell_volume       168.76378
_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 0.78572 0.78572 0.64284 1.00000
  Sr2 Sr 0.21428 0.21428 0.35716 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.41975 0.41975 0.74074 1.00000
  Cu2 Cu 0.58025 0.58025 0.25926 1.00000
  O1 O 0.76289 0.76289 0.25622 1.00000
  O2 O 0.21800 0.76289 0.25622 1.00000
  O3 O 0.76289 0.21800 0.25622 1.00000
  O4 O 0.23711 0.78200 0.74378 1.00000
  O5 O 0.78200 0.23711 0.74378 1.00000
  O6 O 0.23711 0.23711 0.74378 1.00000
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