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K2MnH10S2O13

Alexandria ALEX

Alex-ID: agm006286007 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
K2MnH10S2O13
Alex-ID
agm006286007
Elements
5
Sites
112
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,304.96
ų
Cell a
6.1351
Å
Cell b
25.3185
Å
Cell c
8.4280
Å
α angle
90.00
°
β angle
94.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2MnH10S2O13
K
8.00 · 7.1%
Mn
4.00 · 3.6%
H
40.00 · 35.7%
S
8.00 · 7.1%
O
52.00 · 46.4%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-1.7903
eV/atom
Corrected total energy
-666.4475
eV
Raw total energy
-617.8973
eV

Electronic Structure

Indirect band gap
4.1456
eV
Direct band gap
4.1456
eV
DOS at Fermi level
0.0000
Total magnetisation
19.7206
μB

Additional Information

Prototype ID

AB2C2D10E13_4_spg14

Decomposition

K2Mn2(SO4)3 H2O K2SO4

Computed at

2025-01-12 10:49:23

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: agm006286007).

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 agm006286007
data_agm006286007
_cell_length_a     6.13508
_cell_length_b     25.31851
_cell_length_c     8.42802
_cell_angle_alpha  90.00000
_cell_angle_beta   94.57686
_cell_angle_gamma  90.00000
_cell_volume       1304.95848
_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 0.24304 0.44367 0.04490 1.00000
  K2 K 0.75696 0.94367 0.45510 1.00000
  K3 K 0.75696 0.55633 0.95510 1.00000
  K4 K 0.24304 0.05633 0.54490 1.00000
  K5 K 0.20396 0.56074 0.32850 1.00000
  K6 K 0.79604 0.06074 0.17150 1.00000
  K7 K 0.79604 0.43926 0.67150 1.00000
  K8 K 0.20396 0.93926 0.82850 1.00000
  Mn1 Mn 0.56721 0.35589 0.33423 1.00000
  Mn2 Mn 0.43279 0.85589 0.16577 1.00000
  Mn3 Mn 0.43279 0.64411 0.66577 1.00000
  Mn4 Mn 0.56721 0.14411 0.83423 1.00000
  H1 H 0.11699 0.37139 0.35011 1.00000
  H2 H 0.88301 0.87139 0.14989 1.00000
  H3 H 0.88301 0.62861 0.64989 1.00000
  H4 H 0.11699 0.12861 0.85011 1.00000
  H5 H 0.23386 0.42341 0.42446 1.00000
  H6 H 0.76614 0.92341 0.07554 1.00000
  H7 H 0.76614 0.57659 0.57554 1.00000
  H8 H 0.23386 0.07659 0.92446 1.00000
  H9 H 0.47826 0.33601 0.00490 1.00000
  H10 H 0.52174 0.83601 0.49510 1.00000
  H11 H 0.52174 0.66399 0.99510 1.00000
  H12 H 0.47826 0.16399 0.50490 1.00000
  H13 H 0.71562 0.36209 0.01761 1.00000
  H14 H 0.28438 0.86209 0.48239 1.00000
  H15 H 0.28438 0.63791 0.98239 1.00000
  H16 H 0.71562 0.13791 0.51761 1.00000
  H17 H 0.96206 0.32227 0.50275 1.00000
  H18 H 0.03794 0.82227 0.99725 1.00000
  H19 H 0.03794 0.67773 0.49725 1.00000
  H20 H 0.96206 0.17773 0.00275 1.00000
  H21 H 0.89709 0.28273 0.35777 1.00000
  H22 H 0.10291 0.78273 0.14223 1.00000
  H23 H 0.10291 0.71727 0.64223 1.00000
  H24 H 0.89709 0.21727 0.85777 1.00000
  H25 H 0.62728 0.31362 0.66270 1.00000
  H26 H 0.37272 0.81362 0.83730 1.00000
  H27 H 0.37272 0.68638 0.33730 1.00000
  H28 H 0.62728 0.18638 0.16270 1.00000
  H29 H 0.39005 0.33957 0.63573 1.00000
  H30 H 0.60995 0.83957 0.86427 1.00000
  H31 H 0.60995 0.66043 0.36427 1.00000
  H32 H 0.39005 0.16043 0.13573 1.00000
  H33 H 0.33102 0.25580 0.32695 1.00000
  H34 H 0.66898 0.75580 0.17305 1.00000
  H35 H 0.66898 0.74420 0.67305 1.00000
  H36 H 0.33102 0.24420 0.82695 1.00000
  H37 H 0.30344 0.28299 0.15488 1.00000
  H38 H 0.69656 0.78299 0.34512 1.00000
  H39 H 0.69656 0.71701 0.84512 1.00000
  H40 H 0.30344 0.21701 0.65488 1.00000
  S1 S 0.26788 0.51111 0.70229 1.00000
  S2 S 0.73212 0.01111 0.79771 1.00000
  S3 S 0.73212 0.48889 0.29771 1.00000
  S4 S 0.26788 0.98889 0.20229 1.00000
  S5 S 0.03804 0.32038 0.83677 1.00000
  S6 S 0.96196 0.82038 0.66323 1.00000
  S7 S 0.96196 0.67962 0.16323 1.00000
  S8 S 0.03804 0.17962 0.33677 1.00000
  O1 O 0.95638 0.36635 0.92487 1.00000
  O2 O 0.04362 0.86635 0.57513 1.00000
  O3 O 0.04362 0.63365 0.07513 1.00000
  O4 O 0.95638 0.13365 0.42487 1.00000
  O5 O 0.11324 0.33907 0.68113 1.00000
  O6 O 0.88676 0.83907 0.81887 1.00000
  O7 O 0.88676 0.66093 0.31887 1.00000
  O8 O 0.11324 0.16093 0.18113 1.00000
  O9 O 0.86053 0.28073 0.80498 1.00000
  O10 O 0.13947 0.78073 0.69502 1.00000
  O11 O 0.13947 0.71927 0.19502 1.00000
  O12 O 0.86053 0.21927 0.30498 1.00000
  O13 O 0.22963 0.29560 0.93279 1.00000
  O14 O 0.77037 0.79560 0.56721 1.00000
  O15 O 0.77037 0.70440 0.06721 1.00000
  O16 O 0.22963 0.20440 0.43279 1.00000
  O17 O 0.08447 0.50891 0.80716 1.00000
  O18 O 0.91553 0.00891 0.69284 1.00000
  O19 O 0.91553 0.49109 0.19284 1.00000
  O20 O 0.08447 0.99109 0.30716 1.00000
  O21 O 0.22106 0.47669 0.56058 1.00000
  O22 O 0.77894 0.97669 0.93942 1.00000
  O23 O 0.77894 0.52331 0.43942 1.00000
  O24 O 0.22106 0.02331 0.06058 1.00000
  O25 O 0.29229 0.56709 0.64408 1.00000
  O26 O 0.70771 0.06709 0.85592 1.00000
  O27 O 0.70771 0.43291 0.35592 1.00000
  O28 O 0.29229 0.93291 0.14408 1.00000
  O29 O 0.47281 0.49372 0.79360 1.00000
  O30 O 0.52719 0.99372 0.70640 1.00000
  O31 O 0.52719 0.50628 0.20640 1.00000
  O32 O 0.47281 0.00628 0.29360 1.00000
  O33 O 0.24597 0.39449 0.34596 1.00000
  O34 O 0.75403 0.89449 0.15404 1.00000
  O35 O 0.75403 0.60551 0.65404 1.00000
  O36 O 0.24597 0.10551 0.84596 1.00000
  O37 O 0.57238 0.36167 0.06613 1.00000
  O38 O 0.42762 0.86167 0.43387 1.00000
  O39 O 0.42762 0.63833 0.93387 1.00000
  O40 O 0.57238 0.13833 0.56613 1.00000
  O41 O 0.89750 0.32092 0.39026 1.00000
  O42 O 0.10250 0.82092 0.10974 1.00000
  O43 O 0.10250 0.67908 0.60974 1.00000
  O44 O 0.89750 0.17908 0.89026 1.00000
  O45 O 0.54078 0.34036 0.59989 1.00000
  O46 O 0.45922 0.84036 0.90011 1.00000
  O47 O 0.45922 0.65964 0.40011 1.00000
  O48 O 0.54078 0.15964 0.09989 1.00000
  O49 O 0.38911 0.28376 0.25869 1.00000
  O50 O 0.61089 0.78376 0.24131 1.00000
  O51 O 0.61089 0.71624 0.74131 1.00000
  O52 O 0.38911 0.21624 0.75869 1.00000
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