MnH12(NO6)2
Alexandria ALEXAlex-ID: agm006396378 · Space group: P2_1/c (#14)
Basic Information
Formula
MnH12(NO6)2
Alex-ID
agm006396378
Elements
4
Sites
54
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
553.46
ų
Cell a
6.3285
Å
Cell b
12.6433
Å
Cell c
6.9222
Å
α angle
90.00
°
β angle
87.79
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
MnH12(NO6)2
Mn
2.00 · 3.7%
H
24.00 · 44.4%
N
4.00 · 7.4%
O
24.00 · 44.4%
Energy & Stability
Energy above hull
0.0072
eV/atom
Formation energy
-1.3165
eV/atom
Corrected total energy
-317.9881
eV
Raw total energy
-297.7714
eV
Electronic Structure
Indirect band gap
2.8885
eV
Direct band gap
2.8994
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB
Additional Information
Prototype ID
AB2C12D12_4_spg14
Decomposition
MnH4(NO4)2 H2O
Computed at
2025-01-31 15:02:18
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: agm006396378).
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 agm006396378
data_agm006396378
_cell_length_a 6.32854
_cell_length_b 12.64330
_cell_length_c 6.92220
_cell_angle_alpha 90.00000
_cell_angle_beta 87.78992
_cell_angle_gamma 90.00000
_cell_volume 553.45892
_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 0.00000 0.50000 0.50000 1.00000
Mn2 Mn 0.00000 0.00000 0.00000 1.00000
H1 H 0.07349 0.71848 0.48045 1.00000
H2 H 0.92651 0.21848 0.01955 1.00000
H3 H 0.92651 0.28152 0.51955 1.00000
H4 H 0.07349 0.78152 0.98045 1.00000
H5 H 0.82374 0.69806 0.50959 1.00000
H6 H 0.17626 0.19806 0.99041 1.00000
H7 H 0.17626 0.30194 0.49041 1.00000
H8 H 0.82374 0.80194 0.00959 1.00000
H9 H 0.37127 0.48519 0.24722 1.00000
H10 H 0.62873 0.98519 0.25278 1.00000
H11 H 0.62873 0.51481 0.75278 1.00000
H12 H 0.37127 0.01481 0.74722 1.00000
H13 H 0.40243 0.58640 0.38243 1.00000
H14 H 0.59757 0.08640 0.11757 1.00000
H15 H 0.59757 0.41360 0.61757 1.00000
H16 H 0.40243 0.91360 0.88243 1.00000
H17 H 0.21633 0.56440 0.83154 1.00000
H18 H 0.78367 0.06440 0.66846 1.00000
H19 H 0.78367 0.43560 0.16846 1.00000
H20 H 0.21633 0.93560 0.33154 1.00000
H21 H 0.21027 0.43985 0.85977 1.00000
H22 H 0.78973 0.93985 0.64023 1.00000
H23 H 0.78973 0.56015 0.14023 1.00000
H24 H 0.21027 0.06015 0.35977 1.00000
N1 N 0.47975 0.79680 0.43754 1.00000
N2 N 0.52025 0.29680 0.06246 1.00000
N3 N 0.52025 0.20320 0.56246 1.00000
N4 N 0.47975 0.70320 0.93754 1.00000
O1 O 0.96569 0.67089 0.53940 1.00000
O2 O 0.03431 0.17089 0.96060 1.00000
O3 O 0.03431 0.32911 0.46060 1.00000
O4 O 0.96569 0.82911 0.03940 1.00000
O5 O 0.29959 0.53414 0.33819 1.00000
O6 O 0.70041 0.03414 0.16181 1.00000
O7 O 0.70041 0.46586 0.66181 1.00000
O8 O 0.29959 0.96586 0.83819 1.00000
O9 O 0.17100 0.49683 0.77287 1.00000
O10 O 0.82900 0.99683 0.72713 1.00000
O11 O 0.82900 0.50317 0.22713 1.00000
O12 O 0.17100 0.00317 0.27287 1.00000
O13 O 0.54838 0.70450 0.47357 1.00000
O14 O 0.45162 0.20450 0.02643 1.00000
O15 O 0.45162 0.29550 0.52643 1.00000
O16 O 0.54838 0.79550 0.97357 1.00000
O17 O 0.28701 0.80890 0.39838 1.00000
O18 O 0.71299 0.30890 0.10162 1.00000
O19 O 0.71299 0.19110 0.60162 1.00000
O20 O 0.28701 0.69110 0.89838 1.00000
O21 O 0.60320 0.87514 0.44047 1.00000
O22 O 0.39680 0.37514 0.05953 1.00000
O23 O 0.39680 0.12486 0.55953 1.00000
O24 O 0.60320 0.62486 0.94047 1.00000
