CsK3(Mo3O10)2

Alexandria ALEX

Alex-ID: agm008958413 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

CsK3(Mo3O10)2

Alex-ID

agm008958413

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

529.82

Å³

Cell a

8.4047

Cell b

8.4020

Cell c

8.7917

α angle

84.67

β angle

116.91

γ angle

106.68

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CsK3(Mo3O10)2

1.00 · 3.3%

3.00 · 10.0%

6.00 · 20.0%

20.00 · 66.7%

Energy & Stability

Energy above hull

0.0090

eV/atom

Formation energy

-2.1722

eV/atom

Corrected total energy

-233.4795

Raw total energy

-198.2477

Electronic Structure

Indirect band gap

3.3594

Direct band gap

3.3858

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C6D20_10_spg1

Decomposition

K2Mo3O10 Cs2Mo3O10

Computed at

2025-01-18 21:56:28

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: agm008958413).

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 agm008958413
data_agm008958413
_cell_length_a     8.40475
_cell_length_b     8.40199
_cell_length_c     8.79171
_cell_angle_alpha  84.66876
_cell_angle_beta   116.90837
_cell_angle_gamma  106.68384
_cell_volume       529.81944
_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 0.23931 0.69146 0.91778 1.00000
  K1 K 0.03531 0.15497 0.72625 1.00000
  K2 K 0.96740 0.84846 0.27234 1.00000
  K3 K 0.76411 0.30742 0.09056 1.00000
  Mo1 Mo 0.70055 0.45460 0.52750 1.00000
  Mo2 Mo 0.29882 0.54756 0.46512 1.00000
  Mo3 Mo 0.44459 0.03284 0.65078 1.00000
  Mo4 Mo 0.55804 0.97141 0.35439 1.00000
  Mo5 Mo 0.67352 0.76303 0.80425 1.00000
  Mo6 Mo 0.32247 0.23183 0.19511 1.00000
  O1 O 0.88808 0.41894 0.71181 1.00000
  O2 O 0.10385 0.57123 0.27986 1.00000
  O3 O 0.55021 0.24606 0.70464 1.00000
  O4 O 0.45458 0.75542 0.31278 1.00000
  O5 O 0.80417 0.60991 0.43011 1.00000
  O6 O 0.20374 0.39318 0.56943 1.00000
  O7 O 0.37659 0.73455 0.61211 1.00000
  O8 O 0.62351 0.26777 0.37954 1.00000
  O9 O 0.60716 0.59439 0.62545 1.00000
  O10 O 0.39619 0.40688 0.37165 1.00000
  O11 O 0.60603 0.94170 0.86342 1.00000
  O12 O 0.38514 0.04912 0.13805 1.00000
  O13 O 0.23992 0.98781 0.67521 1.00000
  O14 O 0.75611 0.01558 0.31900 1.00000
  O15 O 0.91218 0.84110 0.86838 1.00000
  O16 O 0.08335 0.16465 0.13415 1.00000
  O17 O 0.66297 0.63109 0.96696 1.00000
  O18 O 0.33684 0.35642 0.02911 1.00000
  O19 O 0.66000 0.97985 0.59488 1.00000
  O20 O 0.34524 0.03077 0.40938 1.00000

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