Cs3K5P12(W3O17)4

Alexandria ALEX

Alex-ID: agm010657883 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Cs3K5P12(W3O17)4

Alex-ID

agm010657883

Elements

Sites

100

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,590.61

Å³

Cell a

9.7863

Cell b

10.9887

Cell c

15.7531

α angle

69.88

β angle

89.80

γ angle

89.51

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs3K5P12(W3O17)4

3.00 · 3.0%

5.00 · 5.0%

12.00 · 12.0%

68.00 · 68.0%

Energy & Stability

Energy above hull

0.0043

eV/atom

Formation energy

-2.4590

eV/atom

Corrected total energy

-811.4962

Raw total energy

-711.5284

Electronic Structure

Indirect band gap

3.0091

Direct band gap

3.0127

DOS at Fermi level

0.0000

Total magnetisation

4.0000

μB

Additional Information

Prototype ID

A3B5C12D12E68_0_spg1

Decomposition

K2P2WO9 PWO5 Cs2P2WO9 KPW2O9

Computed at

2024-08-24 23:58:15.988319

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: agm010657883).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010657883
data_agm010657883
_cell_length_a     9.78634
_cell_length_b     10.98867
_cell_length_c     15.75311
_cell_angle_alpha  69.87792
_cell_angle_beta   89.79505
_cell_angle_gamma  89.51214
_cell_volume       1590.61136
_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 0.93846 0.77865 0.48047 1.00000
  Cs2 Cs 0.43427 0.71444 0.01895 1.00000
  Cs3 Cs 0.06128 0.22258 0.52041 1.00000
  K1 K 0.88148 0.41033 0.72237 1.00000
  K2 K 0.62445 0.90328 0.22223 1.00000
  K3 K 0.11820 0.59085 0.27886 1.00000
  K4 K 0.37899 0.09297 0.77667 1.00000
  K5 K 0.51773 0.23016 0.99420 1.00000
  P1 P 0.10058 0.42044 0.12107 1.00000
  P2 P 0.39967 0.91899 0.62089 1.00000
  P3 P 0.90060 0.58224 0.87910 1.00000
  P4 P 0.60185 0.08041 0.37832 1.00000
  P5 P 0.90161 0.10195 0.07000 1.00000
  P6 P 0.59903 0.59750 0.57155 1.00000
  P7 P 0.09674 0.90197 0.92885 1.00000
  P8 P 0.40249 0.40237 0.42810 1.00000
  P9 P 0.82161 0.95842 0.70271 1.00000
  P10 P 0.67761 0.46082 0.20153 1.00000
  P11 P 0.17907 0.04209 0.29748 1.00000
  P12 P 0.32497 0.53937 0.79896 1.00000
  W1 W 0.76120 0.02696 0.89995 1.00000
  W2 W 0.73852 0.52088 0.40159 1.00000
  W3 W 0.23542 0.97515 0.09939 1.00000
  W4 W 0.26343 0.47867 0.59888 1.00000
  W5 W 0.61799 0.69422 0.75782 1.00000
  W6 W 0.88306 0.19608 0.25739 1.00000
  W7 W 0.38416 0.30658 0.24093 1.00000
  W8 W 0.11833 0.80488 0.74291 1.00000
  W9 W 0.61632 0.18516 0.56143 1.00000
  W10 W 0.88103 0.68803 0.06143 1.00000
  W11 W 0.38495 0.81451 0.43805 1.00000
  W12 W 0.11911 0.31505 0.93843 1.00000
  O1 O 0.57307 0.75396 0.84399 1.00000
  O2 O 0.92496 0.25315 0.34502 1.00000
  O3 O 0.42924 0.25220 0.15188 1.00000
  O4 O 0.07606 0.74725 0.65565 1.00000
  O5 O 0.48252 0.54059 0.80121 1.00000
  O6 O 0.02141 0.04244 0.30105 1.00000
  O7 O 0.51975 0.46075 0.19924 1.00000
  O8 O 0.97950 0.95828 0.70004 1.00000
  O9 O 0.77167 0.57026 0.82511 1.00000
  O10 O 0.73303 0.06823 0.32539 1.00000
  O11 O 0.23094 0.43276 0.17419 1.00000
  O12 O 0.26905 0.93111 0.67451 1.00000
  O13 O 0.47086 0.78757 0.66800 1.00000
  O14 O 0.03046 0.28963 0.16845 1.00000
  O15 O 0.53040 0.21155 0.33043 1.00000
  O16 O 0.97133 0.71296 0.83200 1.00000
  O17 O 0.63795 0.07068 0.47458 1.00000
  O18 O 0.86243 0.57346 0.97490 1.00000
  O19 O 0.36274 0.92955 0.52460 1.00000
  O20 O 0.13905 0.42964 0.02510 1.00000
  O21 O 0.71706 0.31641 0.48360 1.00000
  O22 O 0.78100 0.82132 0.98361 1.00000
  O23 O 0.28455 0.68337 0.51622 1.00000
  O24 O 0.21989 0.18177 0.01661 1.00000
  O25 O 0.76604 0.97706 0.78916 1.00000
  O26 O 0.73239 0.47866 0.28803 1.00000
  O27 O 0.23194 0.02287 0.21064 1.00000
  O28 O 0.26990 0.52114 0.71261 1.00000
  O29 O 0.76040 0.83519 0.69372 1.00000
  O30 O 0.74048 0.33759 0.19249 1.00000
  O31 O 0.24204 0.16548 0.30499 1.00000
  O32 O 0.26085 0.66253 0.80811 1.00000
  O33 O 0.59697 0.23874 0.65361 1.00000
  O34 O 0.89815 0.74106 0.15401 1.00000
  O35 O 0.40292 0.76095 0.34573 1.00000
  O36 O 0.10237 0.26172 0.84606 1.00000
  O37 O 0.78211 0.07719 0.61809 1.00000
  O38 O 0.71599 0.58062 0.11753 1.00000
  O39 O 0.21942 0.92332 0.38172 1.00000
  O40 O 0.28711 0.41958 0.88342 1.00000
  O41 O 0.58027 0.01467 0.91271 1.00000
  O42 O 0.91882 0.50110 0.41412 1.00000
  O43 O 0.41661 0.99055 0.08732 1.00000
  O44 O 0.08317 0.49871 0.58654 1.00000
  O45 O 0.67058 0.61427 0.65353 1.00000
  O46 O 0.83152 0.11732 0.15309 1.00000
  O47 O 0.33152 0.38627 0.34565 1.00000
  O48 O 0.16923 0.88497 0.84686 1.00000
  O49 O 0.44509 0.26548 0.49560 1.00000
  O50 O 0.05325 0.76628 0.99653 1.00000
  O51 O 0.55643 0.73399 0.50350 1.00000
  O52 O 0.94758 0.23712 0.00318 1.00000
  O53 O 0.97472 0.99450 0.90229 1.00000
  O54 O 0.52516 0.49258 0.40232 1.00000
  O55 O 0.02338 0.00827 0.09594 1.00000
  O56 O 0.47641 0.50736 0.59784 1.00000
  O57 O 0.77972 0.19496 0.84220 1.00000
  O58 O 0.72449 0.69086 0.34704 1.00000
  O59 O 0.21954 0.80627 0.15568 1.00000
  O60 O 0.27741 0.30876 0.65350 1.00000
  O61 O 0.78818 0.04882 0.02277 1.00000
  O62 O 0.71101 0.53959 0.52525 1.00000
  O63 O 0.20901 0.95686 0.97598 1.00000
  O64 O 0.29050 0.45952 0.47497 1.00000
  O65 O 0.49137 0.03061 0.62637 1.00000
  O66 O 0.00751 0.53269 0.12633 1.00000
  O67 O 0.51050 0.96843 0.37300 1.00000
  O68 O 0.99480 0.47061 0.87371 1.00000

Get direct link