Np(PO3)3

Alexandria ALEX

Alex-ID: agm005998627 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Np(PO3)3

Alex-ID

agm005998627

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

424.25

Å³

Cell a

6.9537

Cell b

8.1717

Cell c

9.0044

α angle

74.87

β angle

67.29

γ angle

64.82

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Np(PO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.0380

eV/atom

Formation energy

-2.7961

eV/atom

Corrected total energy

-220.2869

Raw total energy

-207.6457

Electronic Structure

Indirect band gap

0.1082

Direct band gap

0.1112

DOS at Fermi level

12.7861

Total magnetisation

8.0000

μB

Additional Information

Prototype ID

AB3C9_344_spg9

Decomposition

Np(PO3)4 NpP2O7 P

Computed at

2023-08-10 08:16:41.383911

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: agm005998627).

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 agm005998627
data_agm005998627
_cell_length_a     6.95370
_cell_length_b     8.17174
_cell_length_c     9.00445
_cell_angle_alpha  74.86522
_cell_angle_beta   67.28631
_cell_angle_gamma  64.81941
_cell_volume       424.25175
_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 0.01781 0.49769 0.99724 1.00000
  Np2 Np 0.48726 0.99769 0.49724 1.00000
  P1 P 0.81313 0.52468 0.66071 1.00000
  P2 P 0.00148 0.02468 0.16071 1.00000
  P3 P 0.98968 0.96935 0.84175 1.00000
  P4 P 0.19922 0.46935 0.34175 1.00000
  P5 P 0.59950 0.25575 0.72811 1.00000
  P6 P 0.41664 0.75575 0.22811 1.00000
  O1 O 0.33762 0.26960 0.34286 1.00000
  O2 O 0.04992 0.76960 0.84286 1.00000
  O3 O 0.40931 0.36296 0.85910 1.00000
  O4 O 0.36864 0.86296 0.35910 1.00000
  O5 O 0.15876 0.05069 0.72719 1.00000
  O6 O 0.06336 0.55069 0.22719 1.00000
  O7 O 0.64809 0.69575 0.11035 1.00000
  O8 O 0.54581 0.19575 0.61035 1.00000
  O9 O 0.85129 0.97168 0.32087 1.00000
  O10 O 0.85616 0.47168 0.82087 1.00000
  O11 O 0.63940 0.70662 0.63214 1.00000
  O12 O 0.02184 0.20662 0.13214 1.00000
  O13 O 0.36154 0.57455 0.31099 1.00000
  O14 O 0.75292 0.07455 0.81099 1.00000
  O15 O 0.76282 0.36664 0.62254 1.00000
  O16 O 0.24799 0.86664 0.12254 1.00000
  O17 O 0.91651 0.01155 0.02398 1.00000
  O18 O 0.04795 0.51155 0.52399 1.00000

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