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CsK3Mo2H18O17

Alexandria ALEX

Alex-ID: agm006296426 · Space group: P6_3/m (#176)

Alexandria Database API

Basic Information

Formula
CsK3Mo2H18O17
Alex-ID
agm006296426
Elements
5
Sites
82
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
1,156.36
ų
Cell a
10.2294
Å
Cell b
10.2294
Å
Cell c
12.7602
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK3Mo2H18O17
Cs
2.00 · 2.4%
K
6.00 · 7.3%
Mo
4.00 · 4.9%
H
36.00 · 43.9%
O
34.00 · 41.5%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
-1.6660
eV/atom
Corrected total energy
-473.4740
eV
Raw total energy
-435.4721
eV

Electronic Structure

Indirect band gap
4.5604
eV
Direct band gap
4.5640
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D17E18_0_spg176

Decomposition

Cs3K(MoO4)2 K2MoO4 H2O

Computed at

2024-08-25 00:11:20.639009

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: agm006296426).

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 agm006296426
data_agm006296426
_cell_length_a     10.22942
_cell_length_b     10.22942
_cell_length_c     12.76023
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1156.35564
_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 0.00000 0.00000 0.25000 1.00000
  Cs2 Cs 0.00000 0.00000 0.75000 1.00000
  K1 K 0.30645 0.85595 0.75000 1.00000
  K2 K 0.14405 0.45050 0.75000 1.00000
  K3 K 0.54950 0.69355 0.75000 1.00000
  K4 K 0.69355 0.14405 0.25000 1.00000
  K5 K 0.85595 0.54950 0.25000 1.00000
  K6 K 0.45050 0.30645 0.25000 1.00000
  Mo1 Mo 0.33333 0.66667 0.47194 1.00000
  Mo2 Mo 0.66667 0.33333 0.97194 1.00000
  Mo3 Mo 0.66667 0.33333 0.52806 1.00000
  Mo4 Mo 0.33333 0.66667 0.02806 1.00000
  H1 H 0.92528 0.58579 0.68835 1.00000
  H2 H 0.41421 0.33949 0.68835 1.00000
  H3 H 0.66051 0.07472 0.68835 1.00000
  H4 H 0.07472 0.41421 0.18835 1.00000
  H5 H 0.58579 0.66051 0.18835 1.00000
  H6 H 0.33949 0.92528 0.18835 1.00000
  H7 H 0.07472 0.41421 0.31165 1.00000
  H8 H 0.58579 0.66051 0.31165 1.00000
  H9 H 0.33949 0.92528 0.31165 1.00000
  H10 H 0.92528 0.58579 0.81165 1.00000
  H11 H 0.41421 0.33949 0.81165 1.00000
  H12 H 0.66051 0.07472 0.81165 1.00000
  H13 H 0.32134 0.25674 0.47088 1.00000
  H14 H 0.74326 0.06460 0.47088 1.00000
  H15 H 0.93540 0.67866 0.47088 1.00000
  H16 H 0.67866 0.74326 0.97088 1.00000
  H17 H 0.25674 0.93540 0.97088 1.00000
  H18 H 0.06460 0.32134 0.97088 1.00000
  H19 H 0.67866 0.74326 0.52912 1.00000
  H20 H 0.25674 0.93540 0.52912 1.00000
  H21 H 0.06460 0.32134 0.52912 1.00000
  H22 H 0.32134 0.25674 0.02912 1.00000
  H23 H 0.74326 0.06460 0.02912 1.00000
  H24 H 0.93540 0.67866 0.02912 1.00000
  H25 H 0.23986 0.33581 0.41851 1.00000
  H26 H 0.66419 0.90405 0.41851 1.00000
  H27 H 0.09595 0.76014 0.41851 1.00000
  H28 H 0.76014 0.66419 0.91851 1.00000
  H29 H 0.33581 0.09595 0.91851 1.00000
  H30 H 0.90405 0.23986 0.91851 1.00000
  H31 H 0.76014 0.66419 0.58149 1.00000
  H32 H 0.33581 0.09595 0.58149 1.00000
  H33 H 0.90405 0.23986 0.58149 1.00000
  H34 H 0.23986 0.33581 0.08149 1.00000
  H35 H 0.66419 0.90405 0.08149 1.00000
  H36 H 0.09595 0.76014 0.08149 1.00000
  O1 O 0.33333 0.66667 0.61147 1.00000
  O2 O 0.66667 0.33333 0.11147 1.00000
  O3 O 0.66667 0.33333 0.38853 1.00000
  O4 O 0.33333 0.66667 0.88853 1.00000
  O5 O 0.28303 0.80348 0.42697 1.00000
  O6 O 0.19652 0.47955 0.42697 1.00000
  O7 O 0.52045 0.71697 0.42697 1.00000
  O8 O 0.71697 0.19652 0.92697 1.00000
  O9 O 0.80348 0.52045 0.92697 1.00000
  O10 O 0.47955 0.28303 0.92697 1.00000
  O11 O 0.71697 0.19652 0.57303 1.00000
  O12 O 0.80348 0.52045 0.57303 1.00000
  O13 O 0.47955 0.28303 0.57303 1.00000
  O14 O 0.28303 0.80348 0.07303 1.00000
  O15 O 0.19652 0.47955 0.07303 1.00000
  O16 O 0.52045 0.71697 0.07303 1.00000
  O17 O 0.99314 0.62365 0.75000 1.00000
  O18 O 0.37635 0.36948 0.75000 1.00000
  O19 O 0.63052 0.00686 0.75000 1.00000
  O20 O 0.00686 0.37635 0.25000 1.00000
  O21 O 0.62365 0.63052 0.25000 1.00000
  O22 O 0.36948 0.99314 0.25000 1.00000
  O23 O 0.26146 0.25202 0.40918 1.00000
  O24 O 0.74798 0.00944 0.40918 1.00000
  O25 O 0.99056 0.73854 0.40918 1.00000
  O26 O 0.73854 0.74798 0.90918 1.00000
  O27 O 0.25202 0.99056 0.90918 1.00000
  O28 O 0.00944 0.26146 0.90918 1.00000
  O29 O 0.73854 0.74798 0.59082 1.00000
  O30 O 0.25202 0.99056 0.59082 1.00000
  O31 O 0.00944 0.26146 0.59082 1.00000
  O32 O 0.26146 0.25202 0.09082 1.00000
  O33 O 0.74798 0.00944 0.09082 1.00000
  O34 O 0.99056 0.73854 0.09082 1.00000
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