CsK3Np4(WO10)2

Alexandria ALEX

Alex-ID: agm010849320 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

CsK3Np4(WO10)2

Alex-ID

agm010849320

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

557.58

Å³

Cell a

6.9404

Cell b

7.1516

Cell c

11.6335

α angle

78.63

β angle

82.91

γ angle

81.78

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CsK3Np4(WO10)2

1.00 · 3.3%

3.00 · 10.0%

4.00 · 13.3%

2.00 · 6.7%

20.00 · 66.7%

Energy & Stability

Energy above hull

0.0169

eV/atom

Formation energy

-2.8341

eV/atom

Corrected total energy

-266.0196

Raw total energy

-243.2718

Electronic Structure

Indirect band gap

0.0040

Direct band gap

0.0345

DOS at Fermi level

16.6502

Total magnetisation

4.0007

μB

Additional Information

Prototype ID

AB2C3D4E20_0_spg2

Decomposition

CsNpO4 Cs(WO3)6 K2Np2O7 CsNp3O9

Computed at

2025-03-07 07:36:14.748428

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: agm010849320).

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 agm010849320
data_agm010849320
_cell_length_a     6.94040
_cell_length_b     7.15160
_cell_length_c     11.63345
_cell_angle_alpha  78.63036
_cell_angle_beta   82.91267
_cell_angle_gamma  81.78403
_cell_volume       557.58074
_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 0.00000 1.00000
  K1 K 0.97913 0.02938 0.68365 1.00000
  K2 K 0.02087 0.97062 0.31635 1.00000
  K3 K 0.50000 0.00000 0.50000 1.00000
  Np1 Np 0.76381 0.48254 0.44002 1.00000
  Np2 Np 0.23619 0.51746 0.55998 1.00000
  Np3 Np 0.71069 0.53757 0.75311 1.00000
  Np4 Np 0.28931 0.46243 0.24689 1.00000
  W1 W 0.15973 0.60566 0.90148 1.00000
  W2 W 0.84027 0.39434 0.09852 1.00000
  O1 O 0.13959 0.44744 0.05997 1.00000
  O2 O 0.86041 0.55256 0.94003 1.00000
  O3 O 0.90982 0.50173 0.60035 1.00000
  O4 O 0.09018 0.49827 0.39965 1.00000
  O5 O 0.79936 0.21726 0.48433 1.00000
  O6 O 0.20064 0.78274 0.51567 1.00000
  O7 O 0.73197 0.74480 0.38934 1.00000
  O8 O 0.26803 0.25520 0.61066 1.00000
  O9 O 0.10993 0.57377 0.75462 1.00000
  O10 O 0.89007 0.42623 0.24538 1.00000
  O11 O 0.68290 0.80175 0.71637 1.00000
  O12 O 0.31710 0.19825 0.28363 1.00000
  O13 O 0.46865 0.46865 0.39090 1.00000
  O14 O 0.53135 0.53135 0.60910 1.00000
  O15 O 0.73576 0.27596 0.80144 1.00000
  O16 O 0.26424 0.72404 0.19856 1.00000
  O17 O 0.42729 0.54998 0.87972 1.00000
  O18 O 0.57271 0.45002 0.12028 1.00000
  O19 O 0.12574 0.85580 0.90233 1.00000
  O20 O 0.87426 0.14420 0.09767 1.00000

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