Np(AsO3)3

Alexandria ALEX

Alex-ID: agm005997841 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Np(AsO3)3

Alex-ID

agm005997841

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

464.54

Å³

Cell a

7.7238

Cell b

8.2601

Cell c

9.2197

α angle

70.16

β angle

65.24

γ angle

62.13

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Np(AsO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.0689

eV/atom

Formation energy

-2.0412

eV/atom

Corrected total energy

-196.0986

Raw total energy

-183.4574

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0059

DOS at Fermi level

14.7310

Total magnetisation

4.0000

μB

Additional Information

Prototype ID

AB3C9_387_spg9

Decomposition

AsO2 NpO3

Computed at

2023-08-10 09:58:43.819350

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: agm005997841).

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 agm005997841
data_agm005997841
_cell_length_a     7.72381
_cell_length_b     8.26015
_cell_length_c     9.21968
_cell_angle_alpha  70.16089
_cell_angle_beta   65.23632
_cell_angle_gamma  62.12560
_cell_volume       464.54133
_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 0.03798 0.48242 0.01208 1.00000
  Np2 Np 0.46752 0.98242 0.51208 1.00000
  As1 As 0.83741 0.51913 0.67545 1.00000
  As2 As 0.96801 0.01913 0.17545 1.00000
  As3 As 0.96455 0.97515 0.83262 1.00000
  As4 As 0.22768 0.47515 0.33262 1.00000
  As5 As 0.55409 0.24195 0.72138 1.00000
  As6 As 0.48258 0.74195 0.22138 1.00000
  O1 O 0.30118 0.24039 0.37418 1.00000
  O2 O 0.08426 0.74039 0.87418 1.00000
  O3 O 0.36231 0.32455 0.89285 1.00000
  O4 O 0.42028 0.82455 0.39285 1.00000
  O5 O 0.13746 0.05048 0.67079 1.00000
  O6 O 0.14128 0.55048 0.17079 1.00000
  O7 O 0.74792 0.65634 0.14742 1.00000
  O8 O 0.44832 0.15634 0.64742 1.00000
  O9 O 0.72114 0.02310 0.33391 1.00000
  O10 O 0.92185 0.52310 0.83391 1.00000
  O11 O 0.64178 0.74479 0.64978 1.00000
  O12 O 0.96364 0.24479 0.14978 1.00000
  O13 O 0.44682 0.52182 0.28922 1.00000
  O14 O 0.74214 0.02182 0.78922 1.00000
  O15 O 0.66292 0.38672 0.58622 1.00000
  O16 O 0.36414 0.88672 0.08622 1.00000
  O17 O 0.86923 0.09067 0.99194 1.00000
  O18 O 0.04816 0.59067 0.49194 1.00000

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