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CsNp(PO4)2

Alexandria ALEX

Alex-ID: agm002302139 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
CsNp(PO4)2
Alex-ID
agm002302139
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
229.16
ų
Cell a
5.3665
Å
Cell b
5.3667
Å
Cell c
9.1855
Å
α angle
89.91
°
β angle
89.93
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNp(PO4)2
Np
1.00 · 8.3%
Cs
1.00 · 8.3%
O
8.00 · 66.7%
P
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-2.9407
eV/atom
Corrected total energy
-99.5705
eV
Raw total energy
-93.9521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
7.3067
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

Cs2NpP2O9 Np2(PO4)3 CsPO3

Computed at

2019-01-04 19:00:34

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: agm002302139).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm002302139
data_agm002302139
_cell_length_a     5.36648
_cell_length_b     5.36673
_cell_length_c     9.18550
_cell_angle_alpha  89.90522
_cell_angle_beta   89.93032
_cell_angle_gamma  60.02254
_cell_volume       229.15585
_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 0.00000 0.00000 0.00000 1.00000
  Cs1 Cs 0.00000 0.00000 0.50000 1.00000
  O1 O 0.74973 0.88495 0.13733 1.00000
  O2 O 0.11548 0.63649 0.86143 1.00000
  O3 O 0.33354 0.33278 0.63278 1.00000
  O4 O 0.36303 0.75003 0.13876 1.00000
  O5 O 0.88452 0.36351 0.13857 1.00000
  O6 O 0.25027 0.11505 0.86267 1.00000
  O7 O 0.66646 0.66722 0.36722 1.00000
  O8 O 0.63697 0.24997 0.86124 1.00000
  P1 P 0.66599 0.66636 0.20455 1.00000
  P2 P 0.33401 0.33364 0.79545 1.00000
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