Mn16Si8HO32
Alexandria ALEXAlex-ID: agm006734603 · Space group: P1 (#1)
Basic Information
Formula
Mn16Si8HO32
Alex-ID
agm006734603
Elements
4
Sites
57
Space group
P1 (#1)
Crystal system
triclinic
Volume
687.67
ų
Cell a
6.4026
Å
Cell b
9.9246
Å
Cell c
10.8257
Å
α angle
90.41
°
β angle
91.06
°
γ angle
90.95
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Mn16Si8HO32
Mn
16.00 · 28.1%
Si
8.00 · 14.0%
H
1.00 · 1.8%
O
32.00 · 56.1%
Energy & Stability
Energy above hull
0.0391
eV/atom
Formation energy
-2.5087
eV/atom
Corrected total energy
-494.9959
eV
Raw total energy
-445.6290
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
2.2608
Total magnetisation
80.2047
μB
Additional Information
Prototype ID
AB8C16D32_2_spg1
Decomposition
H4O Mn2SiO4 Mn4H3 SiO2
Computed at
2024-11-15 02:13:46.384217
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: agm006734603).
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 agm006734603
data_agm006734603
_cell_length_a 6.40262
_cell_length_b 9.92458
_cell_length_c 10.82569
_cell_angle_alpha 90.41246
_cell_angle_beta 91.06244
_cell_angle_gamma 90.95198
_cell_volume 687.66760
_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
Mn1 Mn 0.01276 0.99970 0.99613 1.00000
Mn2 Mn 0.99734 0.24637 0.50355 1.00000
Mn3 Mn 0.50746 0.99556 0.99142 1.00000
Mn4 Mn 0.50198 0.24079 0.51730 1.00000
Mn5 Mn 0.21270 0.50767 0.27609 1.00000
Mn6 Mn 0.79283 0.22904 0.20668 1.00000
Mn7 Mn 0.75141 0.00211 0.71996 1.00000
Mn8 Mn 0.24832 0.25537 0.78405 1.00000
Mn9 Mn 0.00321 0.50205 0.99331 1.00000
Mn10 Mn 0.98898 0.74779 0.50308 1.00000
Mn11 Mn 0.50380 0.50071 0.00115 1.00000
Mn12 Mn 0.48970 0.74938 0.49744 1.00000
Mn13 Mn 0.24740 0.99192 0.28460 1.00000
Mn14 Mn 0.75077 0.74796 0.21699 1.00000
Mn15 Mn 0.74408 0.50595 0.71874 1.00000
Mn16 Mn 0.25047 0.75340 0.77887 1.00000
Si1 Si 0.26771 0.22026 0.10092 1.00000
Si2 Si 0.73749 0.46163 0.40139 1.00000
Si3 Si 0.75234 0.28551 0.90162 1.00000
Si4 Si 0.24495 0.03223 0.60001 1.00000
Si5 Si 0.25704 0.71723 0.09362 1.00000
Si6 Si 0.74526 0.96340 0.40482 1.00000
Si7 Si 0.75495 0.78478 0.90212 1.00000
Si8 Si 0.24292 0.53366 0.59543 1.00000
H1 H 0.49492 0.31705 0.28245 1.00000
O1 O 0.24512 0.38477 0.09497 1.00000
O2 O 0.74935 0.12925 0.40919 1.00000
O3 O 0.75688 0.11990 0.90635 1.00000
O4 O 0.24503 0.36803 0.59402 1.00000
O5 O 0.24646 0.10244 0.45913 1.00000
O6 O 0.75466 0.35486 0.04378 1.00000
O7 O 0.74383 0.39306 0.54093 1.00000
O8 O 0.27653 0.14756 0.96145 1.00000
O9 O 0.06727 0.13735 0.16321 1.00000
O10 O 0.92674 0.39120 0.32470 1.00000
O11 O 0.54633 0.35498 0.83325 1.00000
O12 O 0.45510 0.10134 0.66956 1.00000
O13 O 0.95998 0.35469 0.83553 1.00000
O14 O 0.04273 0.10353 0.66691 1.00000
O15 O 0.47010 0.17697 0.18762 1.00000
O16 O 0.50328 0.39675 0.34188 1.00000
O17 O 0.26248 0.88297 0.09235 1.00000
O18 O 0.73537 0.62547 0.40256 1.00000
O19 O 0.75062 0.61943 0.90405 1.00000
O20 O 0.24352 0.86708 0.59498 1.00000
O21 O 0.23334 0.60202 0.45351 1.00000
O22 O 0.75626 0.85590 0.04344 1.00000
O23 O 0.74596 0.89294 0.54563 1.00000
O24 O 0.25432 0.64635 0.95244 1.00000
O25 O 0.04553 0.65084 0.15949 1.00000
O26 O 0.94906 0.89379 0.33724 1.00000
O27 O 0.54823 0.85339 0.83349 1.00000
O28 O 0.45489 0.60515 0.65938 1.00000
O29 O 0.96207 0.85475 0.83636 1.00000
O30 O 0.03940 0.60242 0.66339 1.00000
O31 O 0.45954 0.64543 0.16272 1.00000
O32 O 0.53490 0.89392 0.33698 1.00000
