Cs2Np(H2O3)2

Alexandria ALEX

Alex-ID: agm081968347 · Space group: P4/mnc (#128)

Alexandria Database API

Basic Information

Formula

Cs2Np(H2O3)2

Alex-ID

agm081968347

Elements

Sites

Space group

P4/mnc (#128)

Crystal system

tetragonal

Volume

404.24

Å³

Cell a

5.9449

Cell b

5.9449

Cell c

11.4380

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs2Np(H2O3)2

4.00 · 15.4%

2.00 · 7.7%

8.00 · 30.8%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0206

eV/atom

Formation energy

-2.1510

eV/atom

Corrected total energy

-170.6504

Raw total energy

-162.2229

Electronic Structure

Indirect band gap

0.5941

Direct band gap

0.6061

DOS at Fermi level

-0.2578

Total magnetisation

2.0000

μB

Additional Information

Prototype ID

AB2C4D6_123_spg128

Decomposition

Cs2NpO4 H2O

Computed at

2025-03-15 07:30:25

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: agm081968347).

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 agm081968347
data_agm081968347
_cell_length_a     5.94487
_cell_length_b     5.94487
_cell_length_c     11.43804
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       404.23762
_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 0.50000 0.00000 0.25000 1.00000
  Cs2 Cs 0.50000 0.00000 0.75000 1.00000
  Cs3 Cs 0.00000 0.50000 0.25000 1.00000
  Cs4 Cs 0.00000 0.50000 0.75000 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Np2 Np 0.00000 0.00000 0.50000 1.00000
  H1 H 0.26080 0.58486 0.50000 1.00000
  H2 H 0.73920 0.41514 0.50000 1.00000
  H3 H 0.41514 0.26080 0.50000 1.00000
  H4 H 0.58486 0.73920 0.50000 1.00000
  H5 H 0.76080 0.91514 0.00000 1.00000
  H6 H 0.23920 0.08486 0.00000 1.00000
  H7 H 0.91514 0.23920 0.00000 1.00000
  H8 H 0.08486 0.76080 0.00000 1.00000
  O1 O 0.74842 0.21878 0.00000 1.00000
  O2 O 0.25158 0.78122 0.00000 1.00000
  O3 O 0.78122 0.74842 0.00000 1.00000
  O4 O 0.21878 0.25158 0.00000 1.00000
  O5 O 0.24842 0.28122 0.50000 1.00000
  O6 O 0.75158 0.71878 0.50000 1.00000
  O7 O 0.28122 0.75158 0.50000 1.00000
  O8 O 0.71878 0.24842 0.50000 1.00000
  O9 O 0.50000 0.50000 0.16409 1.00000
  O10 O 0.50000 0.50000 0.83591 1.00000
  O11 O 0.00000 0.00000 0.33591 1.00000
  O12 O 0.00000 0.00000 0.66409 1.00000

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