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Sr2NpSbO6

Alexandria ALEX

Alex-ID: agm002299747 · Space group: R-3 (#148)

Basic Information

Formula
Sr2NpSbO6
Alex-ID
agm002299747
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
158.49
ų
Cell a
6.0414
Å
Cell b
6.0391
Å
Cell c
6.0346
Å
α angle
60.81
°
β angle
60.80
°
γ angle
60.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2NpSbO6
Np
1.00 · 10.0%
Sb
1.00 · 10.0%
O
6.00 · 60.0%
Sr
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1326
eV/atom
Formation energy
-2.9346
eV/atom
Corrected total energy
-79.5375
eV
Raw total energy
-75.3237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
10.3373
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Sr2NpO5 Sr5Np5O18 Sr5(Sb11O19)2 Sb

Computed at

2018-10-18 15:02:00

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: agm002299747).

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 agm002299747
data_agm002299747
_cell_length_a     6.04142
_cell_length_b     6.03909
_cell_length_c     6.03461
_cell_angle_alpha  60.80753
_cell_angle_beta   60.79665
_cell_angle_gamma  60.79140
_cell_volume       158.48853
_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 1.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  O1 O 0.33351 0.76501 0.15120 1.00000
  O2 O 0.23020 0.84802 0.66686 1.00000
  O3 O 0.15336 0.33194 0.76603 1.00000
  O4 O 0.84664 0.66806 0.23397 1.00000
  O5 O 0.76980 0.15198 0.33314 1.00000
  O6 O 0.66649 0.23499 0.84880 1.00000
  Sr1 Sr 0.75834 0.75619 0.75682 1.00000
  Sr2 Sr 0.24166 0.24381 0.24318 1.00000
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