SmNp2O11

Alexandria ALEX

Alex-ID: agm019017787 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

SmNp2O11

Alex-ID

agm019017787

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

497.93

Å³

Cell a

8.1387

Cell b

8.1387

Cell c

11.2948

α angle

56.48

β angle

123.52

γ angle

120.36

Composition

Element Composition (atomic fraction)

Composition Info

Formula

SmNp2O11

2.00 · 7.1%

4.00 · 14.3%

22.00 · 78.6%

Energy & Stability

Energy above hull

0.0471

eV/atom

Formation energy

-2.6423

eV/atom

Corrected total energy

-244.2757

Raw total energy

-228.8253

Electronic Structure

Indirect band gap

0.6024

Direct band gap

0.6078

DOS at Fermi level

-0.7722

Total magnetisation

1.8392

μB

Additional Information

Prototype ID

AB2C11_94_spg9

Decomposition

SmNpO5 SmO9 NpO3

Computed at

2024-12-12 16:41:59

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: agm019017787).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm019017787
data_agm019017787
_cell_length_a     8.13869
_cell_length_b     8.13869
_cell_length_c     11.29478
_cell_angle_alpha  56.48325
_cell_angle_beta   123.51675
_cell_angle_gamma  120.35817
_cell_volume       497.93082
_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 0.88885 0.90786 0.24207 1.00000
  Sm2 Sm 0.09214 0.11115 0.74207 1.00000
  Np1 Np 0.60274 0.09396 0.76510 1.00000
  Np2 Np 0.38797 0.92066 0.22876 1.00000
  Np3 Np 0.90604 0.39726 0.26510 1.00000
  Np4 Np 0.07934 0.61203 0.72876 1.00000
  O1 O 0.78095 0.39415 0.69186 1.00000
  O2 O 0.19176 0.61068 0.28901 1.00000
  O3 O 0.19986 0.00578 0.21507 1.00000
  O4 O 0.99728 0.19393 0.30220 1.00000
  O5 O 0.80607 0.00272 0.80220 1.00000
  O6 O 0.99422 0.80014 0.71507 1.00000
  O7 O 0.38932 0.80824 0.78901 1.00000
  O8 O 0.60585 0.21905 0.19186 1.00000
  O9 O 0.44794 0.89732 0.54037 1.00000
  O10 O 0.10268 0.55206 0.04037 1.00000
  O11 O 0.12608 0.45962 0.98063 1.00000
  O12 O 0.90521 0.51216 0.01202 1.00000
  O13 O 0.54038 0.87392 0.48063 1.00000
  O14 O 0.48784 0.09479 0.51202 1.00000
  O15 O 0.39747 0.19114 0.71787 1.00000
  O16 O 0.58295 0.81893 0.26876 1.00000
  O17 O 0.26532 0.98074 0.00883 1.00000
  O18 O 0.95467 0.27952 0.48632 1.00000
  O19 O 0.72048 0.04533 0.98632 1.00000
  O20 O 0.01926 0.73468 0.50883 1.00000
  O21 O 0.18107 0.41705 0.76876 1.00000
  O22 O 0.80886 0.60253 0.21787 1.00000

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