KMnH24(SO10)2
Alexandria ALEXAlex-ID: agm006312331 · Space group: P2_1/c (#14)
Basic Information
Formula
KMnH24(SO10)2
Alex-ID
agm006312331
Elements
5
Sites
192
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,908.00
ų
Cell a
12.4193
Å
Cell b
12.3943
Å
Cell c
12.3974
Å
α angle
88.94
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KMnH24(SO10)2
K
4.00 · 2.1%
Mn
4.00 · 2.1%
H
96.00 · 50.0%
S
8.00 · 4.2%
O
80.00 · 41.7%
Energy & Stability
Energy above hull
0.0071
eV/atom
Formation energy
-1.5672
eV/atom
Corrected total energy
-1,082.6774
eV
Raw total energy
-1,014.4631
eV
Electronic Structure
Indirect band gap
1.5969
eV
Direct band gap
1.5970
eV
DOS at Fermi level
-0.0004
Total magnetisation
15.9731
μB
Additional Information
Prototype ID
ABC2D20E24_0_spg205
Decomposition
KHSO4 MnH2SO5 KO12 H2O H18SO12
Computed at
2024-10-31 11:16:02.193022
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: agm006312331).
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 agm006312331
data_agm006312331
_cell_length_a 12.41934
_cell_length_b 12.39429
_cell_length_c 12.39745
_cell_angle_alpha 88.93907
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1907.99885
_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 0.00000 0.50000 0.00000 1.00000
K2 K 0.50000 0.00000 0.00000 1.00000
K3 K 0.50000 0.50000 0.50000 1.00000
K4 K 0.00000 0.00000 0.50000 1.00000
Mn1 Mn 0.50000 0.00000 0.50000 1.00000
Mn2 Mn 0.00000 0.50000 0.50000 1.00000
Mn3 Mn 0.00000 0.00000 0.00000 1.00000
Mn4 Mn 0.50000 0.50000 0.00000 1.00000
H1 H 0.20671 0.33432 0.11476 1.00000
H2 H 0.28354 0.83974 0.88331 1.00000
H3 H 0.70671 0.66568 0.38524 1.00000
H4 H 0.78354 0.16026 0.61669 1.00000
H5 H 0.33375 0.39152 0.28229 1.00000
H6 H 0.83375 0.60848 0.21771 1.00000
H7 H 0.67078 0.10778 0.79318 1.00000
H8 H 0.17078 0.89222 0.70682 1.00000
H9 H 0.38428 0.22088 0.16561 1.00000
H10 H 0.61596 0.27436 0.66937 1.00000
H11 H 0.11596 0.72564 0.83063 1.00000
H12 H 0.88428 0.77912 0.33439 1.00000
H13 H 0.79329 0.66568 0.88524 1.00000
H14 H 0.71646 0.16026 0.11669 1.00000
H15 H 0.29329 0.33432 0.61476 1.00000
H16 H 0.21646 0.83974 0.38331 1.00000
H17 H 0.66625 0.60848 0.71771 1.00000
H18 H 0.16625 0.39152 0.78229 1.00000
H19 H 0.32922 0.89222 0.20682 1.00000
H20 H 0.82922 0.10778 0.29318 1.00000
H21 H 0.61572 0.77912 0.83439 1.00000
H22 H 0.38404 0.72564 0.33063 1.00000
H23 H 0.88404 0.27436 0.16937 1.00000
H24 H 0.11572 0.22088 0.66561 1.00000
H25 H 0.20182 0.30985 0.99161 1.00000
H26 H 0.28438 0.81544 0.00801 1.00000
H27 H 0.70182 0.69015 0.50839 1.00000
H28 H 0.78438 0.18456 0.49199 1.00000
H29 H 0.31196 0.51592 0.28414 1.00000
H30 H 0.81196 0.48408 0.21586 1.00000
H31 H 0.69126 0.98367 0.79592 1.00000
H32 H 0.19126 0.01633 0.70408 1.00000
H33 H 0.50790 0.21404 0.18963 1.00000
H34 H 0.49147 0.27964 0.69145 1.00000
H35 H 0.99147 0.72036 0.80855 1.00000
H36 H 0.00790 0.78596 0.31037 1.00000
H37 H 0.79818 0.69015 0.00839 1.00000
H38 H 0.71562 0.18456 0.99199 1.00000
H39 H 0.29818 0.30985 0.49161 1.00000
H40 H 0.21562 0.81544 0.50801 1.00000
H41 H 0.68804 0.48408 0.71586 1.00000
H42 H 0.18804 0.51592 0.78414 1.00000
H43 H 0.30874 0.01633 0.20408 1.00000
H44 H 0.80874 0.98367 0.29592 1.00000
H45 H 0.49210 0.78596 0.81037 1.00000
H46 H 0.50853 0.72036 0.30855 1.00000
H47 H 0.00853 0.27964 0.19145 1.00000
H48 H 0.99210 0.21404 0.68963 1.00000
H49 H 0.45461 0.81180 0.58743 1.00000
H50 H 0.04796 0.31481 0.41367 1.00000
H51 H 0.95461 0.18820 0.91257 1.00000
H52 H 0.54796 0.68519 0.08633 1.00000
H53 H 0.81393 0.90963 0.04471 1.00000
H54 H 0.31393 0.09037 0.45529 1.00000
H55 H 0.20175 0.58875 0.54324 1.00000
H56 H 0.70175 0.41125 0.95676 1.00000
H57 H 0.91238 0.45037 0.68793 1.00000
H58 H 0.08635 0.04458 0.20179 1.00000
H59 H 0.58635 0.95542 0.29821 1.00000
H60 H 0.41238 0.54963 0.81207 1.00000
H61 H 0.54539 0.18820 0.41257 1.00000
H62 H 0.95204 0.68519 0.58633 1.00000
H63 H 0.04539 0.81180 0.08743 1.00000
H64 H 0.45204 0.31481 0.91367 1.00000
H65 H 0.18607 0.09037 0.95529 1.00000
H66 H 0.68607 0.90963 0.54471 1.00000
H67 H 0.79825 0.41125 0.45676 1.00000
H68 H 0.29825 0.58875 0.04324 1.00000
H69 H 0.08762 0.54963 0.31207 1.00000
H70 H 0.91365 0.95542 0.79821 1.00000
H71 H 0.41365 0.04458 0.70179 1.00000
H72 H 0.58762 0.45037 0.18793 1.00000
H73 H 0.47100 0.79134 0.45430 1.00000
H74 H 0.02790 0.28932 0.54491 1.00000
H75 H 0.97100 0.20866 0.04570 1.00000
H76 H 0.52790 0.71068 0.95509 1.00000
H77 H 0.78863 0.04089 0.02866 1.00000
H78 H 0.28863 0.95911 0.47134 1.00000
H79 H 0.22616 0.46188 0.52539 1.00000
H80 H 0.72616 0.53812 0.97461 1.00000
H81 H 0.04345 0.47384 0.71160 1.00000
H82 H 0.95961 0.02293 0.22524 1.00000
H83 H 0.45961 0.97707 0.27476 1.00000
H84 H 0.54345 0.52616 0.78840 1.00000
H85 H 0.52900 0.20866 0.54570 1.00000
H86 H 0.97210 0.71068 0.45509 1.00000
H87 H 0.02900 0.79134 0.95430 1.00000
H88 H 0.47210 0.28932 0.04491 1.00000
H89 H 0.21137 0.95911 0.97134 1.00000
H90 H 0.71137 0.04089 0.52866 1.00000
H91 H 0.77384 0.53812 0.47461 1.00000
H92 H 0.27384 0.46188 0.02539 1.00000
H93 H 0.95655 0.52616 0.28840 1.00000
H94 H 0.04039 0.97707 0.77476 1.00000
H95 H 0.54039 0.02293 0.72524 1.00000
H96 H 0.45655 0.47384 0.21160 1.00000
S1 S 0.19721 0.70605 0.20015 1.00000
S2 S 0.29648 0.20460 0.80293 1.00000
S3 S 0.69721 0.29395 0.29985 1.00000
S4 S 0.79648 0.79540 0.69707 1.00000
S5 S 0.80279 0.29395 0.79985 1.00000
S6 S 0.70352 0.79540 0.19707 1.00000
S7 S 0.30279 0.70605 0.70015 1.00000
S8 S 0.20352 0.20460 0.30293 1.00000
O1 O 0.26696 0.77685 0.26875 1.00000
O2 O 0.22836 0.27651 0.73095 1.00000
O3 O 0.76696 0.22315 0.23125 1.00000
O4 O 0.72836 0.72349 0.76905 1.00000
O5 O 0.73304 0.22315 0.73125 1.00000
O6 O 0.77164 0.72349 0.26905 1.00000
O7 O 0.23304 0.77685 0.76875 1.00000
O8 O 0.27164 0.27651 0.23095 1.00000
O9 O 0.19579 0.59469 0.24772 1.00000
O10 O 0.29928 0.09441 0.75800 1.00000
O11 O 0.69579 0.40531 0.25228 1.00000
O12 O 0.79928 0.90559 0.74200 1.00000
O13 O 0.58540 0.24967 0.30224 1.00000
O14 O 0.08540 0.75033 0.19776 1.00000
O15 O 0.40772 0.25000 0.80750 1.00000
O16 O 0.90772 0.75000 0.69250 1.00000
O17 O 0.24869 0.20081 0.91334 1.00000
O18 O 0.74150 0.29529 0.41116 1.00000
O19 O 0.24150 0.70471 0.08884 1.00000
O20 O 0.74869 0.79919 0.58666 1.00000
O21 O 0.80421 0.40531 0.75228 1.00000
O22 O 0.70072 0.90559 0.24200 1.00000
O23 O 0.30421 0.59469 0.74772 1.00000
O24 O 0.20072 0.09441 0.25800 1.00000
O25 O 0.41460 0.75033 0.69776 1.00000
O26 O 0.91460 0.24967 0.80224 1.00000
O27 O 0.59228 0.75000 0.19250 1.00000
O28 O 0.09228 0.25000 0.30750 1.00000
O29 O 0.75131 0.79919 0.08666 1.00000
O30 O 0.25850 0.70471 0.58884 1.00000
O31 O 0.75850 0.29529 0.91116 1.00000
O32 O 0.25131 0.20081 0.41334 1.00000
O33 O 0.18414 0.36635 0.04445 1.00000
O34 O 0.29880 0.87373 0.95372 1.00000
O35 O 0.68414 0.63365 0.45555 1.00000
O36 O 0.79880 0.12627 0.54628 1.00000
O37 O 0.36940 0.46151 0.29775 1.00000
O38 O 0.86940 0.53849 0.20225 1.00000
O39 O 0.63630 0.03841 0.81417 1.00000
O40 O 0.13630 0.96159 0.68583 1.00000
O41 O 0.45429 0.20329 0.13111 1.00000
O42 O 0.54607 0.29150 0.63390 1.00000
O43 O 0.04607 0.70850 0.86610 1.00000
O44 O 0.95429 0.79671 0.36889 1.00000
O45 O 0.81586 0.63365 0.95555 1.00000
O46 O 0.70120 0.12627 0.04628 1.00000
O47 O 0.31586 0.36635 0.54445 1.00000
O48 O 0.20120 0.87373 0.45372 1.00000
O49 O 0.63060 0.53849 0.70225 1.00000
O50 O 0.13060 0.46151 0.79775 1.00000
O51 O 0.36370 0.96159 0.18583 1.00000
O52 O 0.86370 0.03841 0.31417 1.00000
O53 O 0.54571 0.79671 0.86889 1.00000
O54 O 0.45393 0.70850 0.36610 1.00000
O55 O 0.95393 0.29150 0.13390 1.00000
O56 O 0.04571 0.20329 0.63111 1.00000
O57 O 0.48377 0.84315 0.51767 1.00000
O58 O 0.01475 0.34347 0.48142 1.00000
O59 O 0.98377 0.15685 0.98233 1.00000
O60 O 0.51475 0.65653 0.01858 1.00000
O61 O 0.84294 0.97963 0.01429 1.00000
O62 O 0.34294 0.02037 0.48571 1.00000
O63 O 0.17115 0.52080 0.51520 1.00000
O64 O 0.67115 0.47920 0.98480 1.00000
O65 O 0.98064 0.48192 0.65719 1.00000
O66 O 0.01946 0.01332 0.17141 1.00000
O67 O 0.51946 0.98668 0.32859 1.00000
O68 O 0.48064 0.51808 0.84281 1.00000
O69 O 0.51623 0.15685 0.48233 1.00000
O70 O 0.98525 0.65653 0.51858 1.00000
O71 O 0.01623 0.84315 0.01767 1.00000
O72 O 0.48525 0.34347 0.98142 1.00000
O73 O 0.15706 0.02037 0.98571 1.00000
O74 O 0.65706 0.97963 0.51429 1.00000
O75 O 0.82885 0.47920 0.48480 1.00000
O76 O 0.32885 0.52080 0.01520 1.00000
O77 O 0.01936 0.51808 0.34281 1.00000
O78 O 0.98054 0.98668 0.82859 1.00000
O79 O 0.48054 0.01332 0.67141 1.00000
O80 O 0.51936 0.48192 0.15719 1.00000
