Np(PO3)4

Alexandria ALEX

Alex-ID: agm012889965 · Space group: I422 (#97)

Alexandria Database API

Basic Information

Formula

Np(PO3)4

Alex-ID

agm012889965

Elements

Sites

Space group

I422 (#97)

Crystal system

tetragonal

Volume

976.64

Å³

Cell a

11.0143

Cell b

11.0143

Cell c

11.0143

α angle

117.57

β angle

117.57

γ angle

94.27

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Np(PO3)4

4.00 · 5.9%

16.00 · 23.5%

48.00 · 70.6%

Energy & Stability

Energy above hull

0.0005

eV/atom

Formation energy

-2.7890

eV/atom

Corrected total energy

-565.9664

Raw total energy

-532.2565

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0023

DOS at Fermi level

24.0782

Total magnetisation

12.0000

μB

Additional Information

Prototype ID

AB4C12_70_spg97

Decomposition

Np(PO3)4

Computed at

2025-01-01 19:11:51

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: agm012889965).

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 agm012889965
data_agm012889965
_cell_length_a     11.01425
_cell_length_b     11.01425
_cell_length_c     11.01425
_cell_angle_alpha  117.56703
_cell_angle_beta   117.56703
_cell_angle_gamma  94.26835
_cell_volume       976.63548
_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 0.78308 0.78308 0.00000 1.00000
  Np2 Np 0.21692 0.21692 0.00000 1.00000
  Np3 Np 0.00000 0.50000 0.50000 1.00000
  Np4 Np 0.50000 0.00000 0.50000 1.00000
  P1 P 0.75362 0.66717 0.60469 1.00000
  P2 P 0.06249 0.14893 0.39531 1.00000
  P3 P 0.93751 0.33283 0.08645 1.00000
  P4 P 0.24638 0.85107 0.91355 1.00000
  P5 P 0.85107 0.93751 0.60469 1.00000
  P6 P 0.33283 0.24638 0.39531 1.00000
  P7 P 0.14893 0.75362 0.08645 1.00000
  P8 P 0.66717 0.06249 0.91355 1.00000
  P9 P 0.43952 0.60283 0.38347 1.00000
  P10 P 0.21936 0.05606 0.61653 1.00000
  P11 P 0.78064 0.39717 0.83669 1.00000
  P12 P 0.56048 0.94394 0.16331 1.00000
  P13 P 0.94394 0.78064 0.38347 1.00000
  P14 P 0.39717 0.56048 0.61653 1.00000
  P15 P 0.05606 0.43952 0.83669 1.00000
  P16 P 0.60283 0.21936 0.16331 1.00000
  O1 O 0.78115 0.78115 0.56230 1.00000
  O2 O 0.21885 0.21885 0.43770 1.00000
  O3 O 0.78115 0.21885 0.00000 1.00000
  O4 O 0.21885 0.78115 0.00000 1.00000
  O5 O 0.76426 0.74324 0.76415 1.00000
  O6 O 0.97909 0.00011 0.23585 1.00000
  O7 O 0.02091 0.25676 0.02102 1.00000
  O8 O 0.23574 0.99989 0.97898 1.00000
  O9 O 0.99989 0.02091 0.76415 1.00000
  O10 O 0.25676 0.23574 0.23585 1.00000
  O11 O 0.00011 0.76426 0.02102 1.00000
  O12 O 0.74324 0.97909 0.97898 1.00000
  O13 O 0.84634 0.57597 0.58709 1.00000
  O14 O 0.98888 0.25925 0.41291 1.00000
  O15 O 0.01112 0.42403 0.27037 1.00000
  O16 O 0.15366 0.74075 0.72963 1.00000
  O17 O 0.74075 0.01112 0.58709 1.00000
  O18 O 0.42403 0.15366 0.41291 1.00000
  O19 O 0.25925 0.84634 0.27037 1.00000
  O20 O 0.57597 0.98888 0.72963 1.00000
  O21 O 0.58542 0.56402 0.45259 1.00000
  O22 O 0.11142 0.13283 0.54741 1.00000
  O23 O 0.88858 0.43598 0.02140 1.00000
  O24 O 0.41458 0.86717 0.97860 1.00000
  O25 O 0.86717 0.88858 0.45259 1.00000
  O26 O 0.43598 0.41458 0.54741 1.00000
  O27 O 0.13283 0.58542 0.02140 1.00000
  O28 O 0.56402 0.11142 0.97860 1.00000
  O29 O 0.47612 0.75050 0.40991 1.00000
  O30 O 0.34059 0.06621 0.59009 1.00000
  O31 O 0.65941 0.24950 0.72562 1.00000
  O32 O 0.52388 0.93379 0.27438 1.00000
  O33 O 0.93379 0.65941 0.40991 1.00000
  O34 O 0.24950 0.52388 0.59009 1.00000
  O35 O 0.06621 0.47612 0.72562 1.00000
  O36 O 0.75050 0.34059 0.27438 1.00000
  O37 O 0.33114 0.47124 0.20942 1.00000
  O38 O 0.26182 0.12171 0.79058 1.00000
  O39 O 0.73818 0.52876 0.85990 1.00000
  O40 O 0.66886 0.87829 0.14010 1.00000
  O41 O 0.87829 0.73818 0.20942 1.00000
  O42 O 0.52876 0.66886 0.79058 1.00000
  O43 O 0.12171 0.33114 0.85990 1.00000
  O44 O 0.47124 0.26182 0.14010 1.00000
  O45 O 0.38460 0.61540 0.50000 1.00000
  O46 O 0.11540 0.88460 0.50000 1.00000
  O47 O 0.88460 0.38460 0.76920 1.00000
  O48 O 0.61540 0.11540 0.23080 1.00000

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