Cs3Np(PO4)2

Alexandria ALEX

Alex-ID: agm040405779 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula

Cs3Np(PO4)2

Alex-ID

agm040405779

Elements

Sites

Space group

P2_1/m (#11)

Crystal system

monoclinic

Volume

536.91

Å³

Cell a

5.6965

Cell b

8.4192

Cell c

11.2707

α angle

83.36

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs3Np(PO4)2

6.00 · 21.4%

2.00 · 7.1%

4.00 · 14.3%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0344

eV/atom

Formation energy

-2.7636

eV/atom

Corrected total energy

-209.3725

Raw total energy

-198.1358

Electronic Structure

Indirect band gap

0.2564

Direct band gap

0.2582

DOS at Fermi level

8.7322

Total magnetisation

8.0000

μB

Additional Information

Prototype ID

AB2C3D8_34_spg11

Decomposition

Cs4P2O7 Cs2Np2(PO4)3 Cs3P7 NpO2

Computed at

2024-10-01 18:26:43.262368

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: agm040405779).

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 agm040405779
data_agm040405779
_cell_length_a     5.69650
_cell_length_b     8.41919
_cell_length_c     11.27073
_cell_angle_alpha  83.35589
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       536.91328
_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
  Cs1 Cs 0.75000 0.97755 0.82150 1.00000
  Cs2 Cs 0.25000 0.02245 0.17850 1.00000
  Cs3 Cs 0.75000 0.87869 0.42358 1.00000
  Cs4 Cs 0.25000 0.12131 0.57642 1.00000
  Cs5 Cs 0.25000 0.66688 0.92396 1.00000
  Cs6 Cs 0.75000 0.33312 0.07604 1.00000
  Np1 Np 0.75000 0.46050 0.66802 1.00000
  Np2 Np 0.25000 0.53950 0.33198 1.00000
  P1 P 0.25000 0.65893 0.58461 1.00000
  P2 P 0.25000 0.25406 0.86386 1.00000
  P3 P 0.75000 0.74594 0.13614 1.00000
  P4 P 0.75000 0.34107 0.41539 1.00000
  O1 O 0.25000 0.07075 0.86275 1.00000
  O2 O 0.97569 0.67368 0.20452 1.00000
  O3 O 0.47569 0.32632 0.79548 1.00000
  O4 O 0.02431 0.32632 0.79548 1.00000
  O5 O 0.25000 0.76314 0.45923 1.00000
  O6 O 0.75000 0.23686 0.54077 1.00000
  O7 O 0.25000 0.48201 0.55441 1.00000
  O8 O 0.75000 0.51799 0.44559 1.00000
  O9 O 0.52420 0.30783 0.34441 1.00000
  O10 O 0.02420 0.69217 0.65559 1.00000
  O11 O 0.47580 0.69217 0.65559 1.00000
  O12 O 0.97580 0.30783 0.34441 1.00000
  O13 O 0.75000 0.69588 0.00889 1.00000
  O14 O 0.25000 0.30412 0.99111 1.00000
  O15 O 0.75000 0.92925 0.13725 1.00000
  O16 O 0.52431 0.67368 0.20452 1.00000

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