Np(SeO3)3

Alexandria ALEX

Alex-ID: agm005996003 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Np(SeO3)3

Alex-ID

agm005996003

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

492.41

Å³

Cell a

6.2351

Cell b

8.4700

Cell c

10.6888

α angle

93.78

β angle

73.04

γ angle

68.40

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Np(SeO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.0093

eV/atom

Formation energy

-1.8094

eV/atom

Corrected total energy

-183.1160

Raw total energy

-170.4748

Electronic Structure

Indirect band gap

0.2557

Direct band gap

0.2561

DOS at Fermi level

5.4618

Total magnetisation

2.0012

μB

Additional Information

Prototype ID

AB3C9_290_spg9

Decomposition

NpSeO5 SeO2

Computed at

2023-08-10 09:51:42.671711

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: agm005996003).

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 agm005996003
data_agm005996003
_cell_length_a     6.23512
_cell_length_b     8.46997
_cell_length_c     10.68877
_cell_angle_alpha  93.78468
_cell_angle_beta   73.04222
_cell_angle_gamma  68.40328
_cell_volume       492.40811
_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 0.01588 0.49348 0.98572 1.00000
  Np2 Np 0.50493 0.99348 0.48572 1.00000
  Se1 Se 0.76127 0.61238 0.66456 1.00000
  Se2 Se 0.96179 0.11238 0.16456 1.00000
  Se3 Se 0.98130 0.93152 0.88403 1.00000
  Se4 Se 0.20315 0.43151 0.38403 1.00000
  Se5 Se 0.68603 0.25014 0.72841 1.00000
  Se6 Se 0.33543 0.75014 0.22841 1.00000
  O1 O 0.38213 0.22643 0.38972 1.00000
  O2 O 0.00172 0.72643 0.88972 1.00000
  O3 O 0.41246 0.36726 0.84885 1.00000
  O4 O 0.37142 0.86726 0.34885 1.00000
  O5 O 0.20712 0.06865 0.61229 1.00000
  O6 O 0.11194 0.56865 0.11229 1.00000
  O7 O 0.61763 0.64579 0.11253 1.00000
  O8 O 0.62405 0.14579 0.61253 1.00000
  O9 O 0.80557 0.91713 0.35960 1.00000
  O10 O 0.91770 0.41713 0.85960 1.00000
  O11 O 0.62969 0.75448 0.57635 1.00000
  O12 O 0.03949 0.25448 0.07635 1.00000
  O13 O 0.41406 0.51357 0.33174 1.00000
  O14 O 0.74063 0.01357 0.83174 1.00000
  O15 O 0.68889 0.44338 0.61706 1.00000
  O16 O 0.25067 0.94338 0.11706 1.00000
  O17 O 0.81592 0.03330 0.06699 1.00000
  O18 O 0.08380 0.53330 0.56699 1.00000

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