K4Mn2H16Se4O23
Alexandria ALEXAlex-ID: agm006282805 · Space group: P1 (#1)
Basic Information
Formula
K4Mn2H16Se4O23
Alex-ID
agm006282805
Elements
5
Sites
49
Space group
P1 (#1)
Crystal system
triclinic
Volume
641.84
ų
Cell a
7.8428
Å
Cell b
7.9283
Å
Cell c
10.5551
Å
α angle
89.46
°
β angle
92.39
°
γ angle
101.82
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K4Mn2H16Se4O23
K
4.00 · 8.2%
Mn
2.00 · 4.1%
H
16.00 · 32.7%
Se
4.00 · 8.2%
O
23.00 · 46.9%
Energy & Stability
Energy above hull
0.0191
eV/atom
Formation energy
-1.5403
eV/atom
Corrected total energy
-278.0596
eV
Raw total energy
-258.5452
eV
Electronic Structure
Indirect band gap
2.6249
eV
Direct band gap
2.6249
eV
DOS at Fermi level
0.0000
Total magnetisation
9.9837
μB
Additional Information
Prototype ID
A2B4C4D16E23_3_spg1
Decomposition
K6MnH4(Se2O9)2 Mn3Se3O10 Mn3H2Se3O10 H2O
Computed at
2025-01-04 08:25:15
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: agm006282805).
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 agm006282805
data_agm006282805
_cell_length_a 7.84279
_cell_length_b 7.92833
_cell_length_c 10.55509
_cell_angle_alpha 89.45995
_cell_angle_beta 92.39253
_cell_angle_gamma 101.82054
_cell_volume 641.84029
_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 0.40713 0.08812 0.27562 1.00000
K2 K 0.90033 0.52726 0.25319 1.00000
K3 K 0.10741 0.45119 0.72177 1.00000
K4 K 0.54191 0.88418 0.76320 1.00000
Mn1 Mn 0.00058 0.00345 0.03315 1.00000
Mn2 Mn 0.50398 0.51078 0.49635 1.00000
H1 H 0.96058 0.07828 0.79430 1.00000
H2 H 0.89335 0.04307 0.28622 1.00000
H3 H 0.35393 0.20064 0.61120 1.00000
H4 H 0.34597 0.19984 0.98604 1.00000
H5 H 0.44527 0.29408 0.73399 1.00000
H6 H 0.24554 0.31121 0.07198 1.00000
H7 H 0.16175 0.34766 0.40989 1.00000
H8 H 0.26559 0.43477 0.29036 1.00000
H9 H 0.72696 0.57379 0.72875 1.00000
H10 H 0.82778 0.68909 0.62210 1.00000
H11 H 0.76170 0.69495 0.96412 1.00000
H12 H 0.54785 0.72462 0.27682 1.00000
H13 H 0.64721 0.80210 0.04229 1.00000
H14 H 0.66628 0.83998 0.37928 1.00000
H15 H 0.05589 0.92407 0.76338 1.00000
H16 H 0.04170 0.93097 0.28673 1.00000
Se1 Se 0.76586 0.21015 0.48512 1.00000
Se2 Se 0.73675 0.28312 0.89814 1.00000
Se3 Se 0.28198 0.68109 0.05888 1.00000
Se4 Se 0.21276 0.81388 0.52896 1.00000
O1 O 0.99324 0.01609 0.23494 1.00000
O2 O 0.82633 0.21746 0.03192 1.00000
O3 O 0.81555 0.20016 0.77251 1.00000
O4 O 0.97449 0.32600 0.47624 1.00000
O5 O 0.51915 0.21247 0.88539 1.00000
O6 O 0.25367 0.19052 0.04886 1.00000
O7 O 0.74081 0.05228 0.36853 1.00000
O8 O 0.64793 0.34942 0.40928 1.00000
O9 O 0.39089 0.31729 0.65063 1.00000
O10 O 0.28125 0.37821 0.37323 1.00000
O11 O 0.78611 0.49895 0.88353 1.00000
O12 O 0.31389 0.65125 0.90706 1.00000
O13 O 0.70803 0.63497 0.64808 1.00000
O14 O 0.61556 0.71530 0.35752 1.00000
O15 O 0.75129 0.81277 0.98833 1.00000
O16 O 0.33219 0.66835 0.57619 1.00000
O17 O 0.04657 0.78961 0.62834 1.00000
O18 O 0.46791 0.79323 0.12927 1.00000
O19 O 0.14244 0.78447 0.37809 1.00000
O20 O 0.22421 0.49172 0.13545 1.00000
O21 O 0.11903 0.78411 0.07904 1.00000
O22 O 0.34529 0.00688 0.54669 1.00000
O23 O 0.04821 0.01204 0.82815 1.00000
