MnH3C2N9O
Alexandria ALEXAlex-ID: agm005223647 · Space group: P2_1/c (#14)
Basic Information
Formula
MnH3C2N9O
Alex-ID
agm005223647
Elements
5
Sites
64
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
697.77
ų
Cell a
6.7422
Å
Cell b
9.8161
Å
Cell c
10.5757
Å
α angle
90.00
°
β angle
94.49
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
MnH3C2N9O
Mn
4.00 · 6.3%
H
12.00 · 18.8%
C
8.00 · 12.5%
N
36.00 · 56.3%
O
4.00 · 6.3%
Energy & Stability
Energy above hull
0.0555
eV/atom
Formation energy
-0.3861
eV/atom
Corrected total energy
-480.1756
eV
Raw total energy
-470.6430
eV
Electronic Structure
Indirect band gap
3.2812
eV
Direct band gap
3.2812
eV
DOS at Fermi level
0.0000
Total magnetisation
19.9550
μB
Additional Information
Prototype ID
ABC2D3E9_11_spg14
Decomposition
H9C6N11 MnO N2
Computed at
2024-10-19 05:57:53
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: agm005223647).
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 agm005223647
data_agm005223647
_cell_length_a 6.74217
_cell_length_b 9.81612
_cell_length_c 10.57575
_cell_angle_alpha 90.00000
_cell_angle_beta 94.49488
_cell_angle_gamma 90.00000
_cell_volume 697.77142
_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 0.97114 0.66339 0.13099 1.00000
Mn2 Mn 0.02886 0.33661 0.86901 1.00000
Mn3 Mn 0.52886 0.16339 0.36901 1.00000
Mn4 Mn 0.47114 0.83661 0.63099 1.00000
H1 H 0.24637 0.47483 0.62770 1.00000
H2 H 0.75363 0.52517 0.37230 1.00000
H3 H 0.25363 0.97483 0.87230 1.00000
H4 H 0.74637 0.02517 0.12770 1.00000
H5 H 0.20022 0.85817 0.42067 1.00000
H6 H 0.79978 0.14183 0.57933 1.00000
H7 H 0.29978 0.35817 0.07933 1.00000
H8 H 0.70022 0.64183 0.92067 1.00000
H9 H 0.18703 0.70655 0.46587 1.00000
H10 H 0.81297 0.29345 0.53413 1.00000
H11 H 0.31297 0.20655 0.03413 1.00000
H12 H 0.68703 0.79345 0.96587 1.00000
C1 C 0.71368 0.73164 0.39129 1.00000
C2 C 0.28632 0.26836 0.60871 1.00000
C3 C 0.78632 0.23164 0.10871 1.00000
C4 C 0.21368 0.76836 0.89129 1.00000
C5 C 0.27048 0.43275 0.43787 1.00000
C6 C 0.72952 0.56725 0.56213 1.00000
C7 C 0.22952 0.93275 0.06213 1.00000
C8 C 0.77048 0.06725 0.93787 1.00000
N1 N 0.16035 0.85700 0.15549 1.00000
N2 N 0.83965 0.14300 0.84451 1.00000
N3 N 0.33965 0.35700 0.34451 1.00000
N4 N 0.66035 0.64300 0.65549 1.00000
N5 N 0.77620 0.76585 0.27742 1.00000
N6 N 0.22380 0.23415 0.72258 1.00000
N7 N 0.72380 0.26585 0.22258 1.00000
N8 N 0.27620 0.73415 0.77742 1.00000
N9 N 0.20514 0.92983 0.26246 1.00000
N10 N 0.79486 0.07017 0.73754 1.00000
N11 N 0.29486 0.42983 0.23754 1.00000
N12 N 0.70514 0.57017 0.76246 1.00000
N13 N 0.20744 0.54355 0.26654 1.00000
N14 N 0.79256 0.45645 0.73346 1.00000
N15 N 0.29256 0.04355 0.23346 1.00000
N16 N 0.70744 0.95645 0.76654 1.00000
N17 N 0.85981 0.34053 0.05046 1.00000
N18 N 0.14019 0.65947 0.94954 1.00000
N19 N 0.64019 0.84053 0.44954 1.00000
N20 N 0.35981 0.15947 0.55046 1.00000
N21 N 0.27791 0.39901 0.56381 1.00000
N22 N 0.72209 0.60099 0.43619 1.00000
N23 N 0.22209 0.89901 0.93619 1.00000
N24 N 0.77791 0.10099 0.06381 1.00000
N25 N 0.73440 0.89963 0.26464 1.00000
N26 N 0.26560 0.10037 0.73536 1.00000
N27 N 0.76560 0.39963 0.23536 1.00000
N28 N 0.23440 0.60037 0.76464 1.00000
N29 N 0.84355 0.44372 0.13381 1.00000
N30 N 0.15645 0.55628 0.86619 1.00000
N31 N 0.65645 0.94372 0.36619 1.00000
N32 N 0.34355 0.05628 0.63381 1.00000
N33 N 0.18922 0.54943 0.39244 1.00000
N34 N 0.81078 0.45057 0.60756 1.00000
N35 N 0.31078 0.04943 0.10756 1.00000
N36 N 0.68922 0.95057 0.89244 1.00000
O1 O 0.70673 0.69838 0.99938 1.00000
O2 O 0.29327 0.30162 0.00062 1.00000
O3 O 0.79327 0.19838 0.50062 1.00000
O4 O 0.20673 0.80162 0.49938 1.00000
