K4Mo5H4Se2O23
Alexandria ALEXAlex-ID: agm006282972 · Space group: C2 (#5)
Basic Information
Formula
K4Mo5H4Se2O23
Alex-ID
agm006282972
Elements
5
Sites
76
Space group
C2 (#5)
Crystal system
monoclinic
Volume
1,190.26
ų
Cell a
11.2212
Å
Cell b
11.2212
Å
Cell c
12.1624
Å
α angle
74.10
°
β angle
74.10
°
γ angle
54.79
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K4Mo5H4Se2O23
K
8.00 · 10.5%
Mo
10.00 · 13.2%
H
8.00 · 10.5%
Se
4.00 · 5.3%
O
46.00 · 60.5%
Energy & Stability
Energy above hull
0.0063
eV/atom
Formation energy
-1.9072
eV/atom
Corrected total energy
-530.0358
eV
Raw total energy
-462.4205
eV
Electronic Structure
Indirect band gap
2.9665
eV
Direct band gap
2.9665
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B4C4D5E23_1_spg5
Decomposition
K2Mo3O10 K2Mo2Se2O11 H2O
Computed at
2024-10-23 23:15:26.573520
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: agm006282972).
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 agm006282972
data_agm006282972
_cell_length_a 11.22120
_cell_length_b 11.22120
_cell_length_c 12.16238
_cell_angle_alpha 74.10063
_cell_angle_beta 74.10063
_cell_angle_gamma 54.79476
_cell_volume 1190.26126
_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
K1 K 0.82804 0.79155 0.42556 1.00000
K2 K 0.20845 0.17196 0.57444 1.00000
K3 K 0.26313 0.07913 0.21355 1.00000
K4 K 0.92087 0.73687 0.78645 1.00000
K5 K 0.65799 0.70249 0.07403 1.00000
K6 K 0.29751 0.34201 0.92597 1.00000
K7 K 0.26132 0.72225 0.23480 1.00000
K8 K 0.27775 0.73868 0.76520 1.00000
Mo1 Mo 0.60186 0.39814 0.00000 1.00000
Mo2 Mo 0.65285 0.05495 0.11219 1.00000
Mo3 Mo 0.94505 0.34715 0.88781 1.00000
Mo4 Mo 0.01374 0.78828 0.04776 1.00000
Mo5 Mo 0.21172 0.98626 0.95224 1.00000
Mo6 Mo 0.48015 0.71775 0.43898 1.00000
Mo7 Mo 0.28225 0.51985 0.56102 1.00000
Mo8 Mo 0.89389 0.10611 0.50000 1.00000
Mo9 Mo 0.55432 0.15696 0.62691 1.00000
Mo10 Mo 0.84304 0.44568 0.37309 1.00000
H1 H 0.08643 0.42901 0.17554 1.00000
H2 H 0.57099 0.91357 0.82446 1.00000
H3 H 0.23687 0.34073 0.22474 1.00000
H4 H 0.65927 0.76313 0.77526 1.00000
H5 H 0.84488 0.55645 0.66845 1.00000
H6 H 0.44355 0.15512 0.33155 1.00000
H7 H 0.68724 0.64529 0.63431 1.00000
H8 H 0.35471 0.31276 0.36569 1.00000
Se1 Se 0.89616 0.12652 0.16985 1.00000
Se2 Se 0.87348 0.10384 0.83015 1.00000
Se3 Se 0.63244 0.40790 0.66417 1.00000
Se4 Se 0.59210 0.36756 0.33583 1.00000
O1 O 0.46029 0.46639 0.92056 1.00000
O2 O 0.53361 0.53971 0.07944 1.00000
O3 O 0.58151 0.25858 0.12533 1.00000
O4 O 0.74142 0.41849 0.87467 1.00000
O5 O 0.50459 0.08462 0.06176 1.00000
O6 O 0.91538 0.49541 0.93824 1.00000
O7 O 0.80365 0.86288 0.06262 1.00000
O8 O 0.13712 0.19635 0.93738 1.00000
O9 O 0.58217 0.01425 0.57102 1.00000
O10 O 0.98575 0.41783 0.42898 1.00000
O11 O 0.33556 0.66444 0.50000 1.00000
O12 O 0.88027 0.49609 0.22442 1.00000
O13 O 0.50391 0.11973 0.77558 1.00000
O14 O 0.43773 0.79305 0.29658 1.00000
O15 O 0.20695 0.56227 0.70342 1.00000
O16 O 0.78236 0.33833 0.55522 1.00000
O17 O 0.66167 0.21764 0.44478 1.00000
O18 O 0.51085 0.37815 0.62909 1.00000
O19 O 0.62185 0.48915 0.37091 1.00000
O20 O 0.83286 0.28395 0.06574 1.00000
O21 O 0.71605 0.16714 0.93426 1.00000
O22 O 0.87206 0.01063 0.11776 1.00000
O23 O 0.98937 0.12794 0.88224 1.00000
O24 O 0.08226 0.03837 0.13918 1.00000
O25 O 0.96163 0.91774 0.86082 1.00000
O26 O 0.54816 0.59401 0.62443 1.00000
O27 O 0.40599 0.45184 0.37557 1.00000
O28 O 0.62001 0.00351 0.26195 1.00000
O29 O 0.99649 0.37999 0.73805 1.00000
O30 O 0.09016 0.64201 0.97201 1.00000
O31 O 0.35799 0.90984 0.02799 1.00000
O32 O 0.40193 0.87449 0.50115 1.00000
O33 O 0.12551 0.59807 0.49885 1.00000
O34 O 0.16499 0.83501 0.00000 1.00000
O35 O 0.35576 0.31117 0.58515 1.00000
O36 O 0.68883 0.64424 0.41485 1.00000
O37 O 0.04830 0.70218 0.18907 1.00000
O38 O 0.29782 0.95170 0.81093 1.00000
O39 O 0.95533 0.95916 0.42968 1.00000
O40 O 0.04084 0.04467 0.57032 1.00000
O41 O 0.76056 0.08514 0.63466 1.00000
O42 O 0.91486 0.23944 0.36534 1.00000
O43 O 0.76183 0.65783 0.64786 1.00000
O44 O 0.34217 0.23817 0.35214 1.00000
O45 O 0.19268 0.35683 0.15795 1.00000
O46 O 0.64317 0.80732 0.84205 1.00000
