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SmNp2O11

Alexandria ALEX

Alex-ID: agm019256809 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
SmNp2O11
Alex-ID
agm019256809
Elements
3
Sites
28
Space group
C2 (#5)
Crystal system
monoclinic
Volume
466.88
ų
Cell a
8.4864
Å
Cell b
8.4864
Å
Cell c
6.7098
Å
α angle
89.73
°
β angle
90.27
°
γ angle
75.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmNp2O11
Sm
2.00 · 7.1%
Np
4.00 · 14.3%
O
22.00 · 78.6%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
-2.6622
eV/atom
Corrected total energy
-244.8325
eV
Raw total energy
-229.3821
eV

Electronic Structure

Indirect band gap
0.4739
eV
Direct band gap
0.4739
eV
DOS at Fermi level
-0.4646
Total magnetisation
1.9946
μB

Additional Information

Prototype ID

AB2C11_49_spg5

Decomposition

SmNpO5 SmO9 NpO3

Computed at

2024-12-24 15:41:04

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: agm019256809).

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 agm019256809
data_agm019256809
_cell_length_a     8.48643
_cell_length_b     8.48643
_cell_length_c     6.70984
_cell_angle_alpha  89.72713
_cell_angle_beta   90.27287
_cell_angle_gamma  75.05436
_cell_volume       466.87750
_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
  Sm1 Sm 0.32143 0.32143 0.00000 1.00000
  Sm2 Sm 0.68365 0.68365 0.50000 1.00000
  Np1 Np 0.67194 0.18721 0.44990 1.00000
  Np2 Np 0.33632 0.81701 0.05323 1.00000
  Np3 Np 0.81701 0.33632 0.94677 1.00000
  Np4 Np 0.18721 0.67194 0.55010 1.00000
  O1 O 0.83224 0.17435 0.65509 1.00000
  O2 O 0.17796 0.83356 0.84521 1.00000
  O3 O 0.34817 0.59215 0.08010 1.00000
  O4 O 0.59215 0.34817 0.91990 1.00000
  O5 O 0.65439 0.41254 0.42915 1.00000
  O6 O 0.41254 0.65439 0.57085 1.00000
  O7 O 0.17435 0.83224 0.34491 1.00000
  O8 O 0.83356 0.17796 0.15479 1.00000
  O9 O 0.42829 0.99788 0.67515 1.00000
  O10 O 0.99788 0.42829 0.32485 1.00000
  O11 O 0.87487 0.53316 0.21783 1.00000
  O12 O 0.14559 0.45804 0.29099 1.00000
  O13 O 0.45804 0.14559 0.70901 1.00000
  O14 O 0.53316 0.87487 0.78217 1.00000
  O15 O 0.70589 0.95950 0.44660 1.00000
  O16 O 0.30228 0.04492 0.06175 1.00000
  O17 O 0.52718 0.78256 0.21497 1.00000
  O18 O 0.78256 0.52718 0.78503 1.00000
  O19 O 0.48973 0.21590 0.27652 1.00000
  O20 O 0.21590 0.48973 0.72348 1.00000
  O21 O 0.95950 0.70589 0.55340 1.00000
  O22 O 0.04492 0.30228 0.93825 1.00000
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