MnH12C2NCl3O2
Alexandria ALEXAlex-ID: agm005236504 · Space group: Cmce (#64)
Basic Information
Formula
MnH12C2NCl3O2
Alex-ID
agm005236504
Elements
6
Sites
84
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
988.54
ų
Cell a
10.6433
Å
Cell b
10.6433
Å
Cell c
9.3377
Å
α angle
89.89
°
β angle
89.89
°
γ angle
69.16
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
MnH12C2NCl3O2
Mn
4.00 · 4.8%
H
48.00 · 57.1%
C
8.00 · 9.5%
N
4.00 · 4.8%
Cl
12.00 · 14.3%
O
8.00 · 9.5%
Energy & Stability
Energy above hull
0.0463
eV/atom
Formation energy
-0.9352
eV/atom
Corrected total energy
-431.0565
eV
Raw total energy
-418.7148
eV
Electronic Structure
Indirect band gap
4.0026
eV
Direct band gap
4.0026
eV
DOS at Fermi level
0.0000
Total magnetisation
20.0000
μB
Additional Information
Prototype ID
ABC2D2E3F12_1_spg15
Decomposition
MnH2Cl2O H2O H4NCl H4C C
Computed at
2023-05-30 10:01:18.789781
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: agm005236504).
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 agm005236504
data_agm005236504
_cell_length_a 10.64331
_cell_length_b 10.64331
_cell_length_c 9.33767
_cell_angle_alpha 89.89473
_cell_angle_beta 89.89473
_cell_angle_gamma 69.15575
_cell_volume 988.53901
_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 0.76006 0.73915 0.79344 1.00000
Mn2 Mn 0.26085 0.23994 0.70656 1.00000
Mn3 Mn 0.23994 0.26085 0.20656 1.00000
Mn4 Mn 0.73915 0.76006 0.29344 1.00000
H1 H 0.60255 0.15508 0.58395 1.00000
H2 H 0.84492 0.39745 0.91605 1.00000
H3 H 0.39745 0.84492 0.41605 1.00000
H4 H 0.15508 0.60255 0.08395 1.00000
H5 H 0.65528 0.10112 0.41715 1.00000
H6 H 0.89888 0.34472 0.08285 1.00000
H7 H 0.34472 0.89888 0.58285 1.00000
H8 H 0.10112 0.65528 0.91715 1.00000
H9 H 0.73045 0.95220 0.97861 1.00000
H10 H 0.04780 0.26955 0.52139 1.00000
H11 H 0.26955 0.04780 0.02139 1.00000
H12 H 0.95220 0.73045 0.47861 1.00000
H13 H 0.65003 0.02122 0.84136 1.00000
H14 H 0.97878 0.34997 0.65864 1.00000
H15 H 0.34997 0.97878 0.15864 1.00000
H16 H 0.02122 0.65003 0.34136 1.00000
H17 H 0.54687 0.76868 0.97888 1.00000
H18 H 0.23132 0.45313 0.52112 1.00000
H19 H 0.45313 0.23132 0.02112 1.00000
H20 H 0.76868 0.54687 0.47888 1.00000
H21 H 0.47825 0.84930 0.84157 1.00000
H22 H 0.15070 0.52175 0.65843 1.00000
H23 H 0.52175 0.15070 0.15843 1.00000
H24 H 0.84930 0.47825 0.34157 1.00000
H25 H 0.82061 0.18072 0.62851 1.00000
H26 H 0.81928 0.17939 0.87149 1.00000
H27 H 0.17939 0.81928 0.37149 1.00000
H28 H 0.18072 0.82061 0.12851 1.00000
H29 H 0.87104 0.10964 0.45522 1.00000
H30 H 0.89036 0.12896 0.04478 1.00000
H31 H 0.12896 0.89036 0.54478 1.00000
H32 H 0.10964 0.87104 0.95522 1.00000
H33 H 0.83133 0.01091 0.59289 1.00000
H34 H 0.98909 0.16867 0.90711 1.00000
H35 H 0.16867 0.98909 0.40711 1.00000
H36 H 0.01091 0.83133 0.09289 1.00000
H37 H 0.68640 0.31650 0.37066 1.00000
H38 H 0.68350 0.31360 0.12934 1.00000
H39 H 0.31360 0.68350 0.62934 1.00000
H40 H 0.31650 0.68640 0.87066 1.00000
H41 H 0.61608 0.36869 0.54392 1.00000
H42 H 0.63131 0.38392 0.95608 1.00000
H43 H 0.38392 0.63131 0.45608 1.00000
H44 H 0.36869 0.61608 0.04392 1.00000
H45 H 0.51550 0.33124 0.40724 1.00000
H46 H 0.66876 0.48450 0.09276 1.00000
H47 H 0.48450 0.66876 0.59276 1.00000
H48 H 0.33124 0.51550 0.90724 1.00000
C1 C 0.80721 0.11192 0.54807 1.00000
C2 C 0.88808 0.19279 0.95193 1.00000
C3 C 0.19279 0.88808 0.45193 1.00000
C4 C 0.11192 0.80721 0.04807 1.00000
C5 C 0.61679 0.30506 0.45163 1.00000
C6 C 0.69494 0.38321 0.04837 1.00000
C7 C 0.38321 0.69494 0.54837 1.00000
C8 C 0.30506 0.61679 0.95163 1.00000
N1 N 0.66453 0.16253 0.50024 1.00000
N2 N 0.83747 0.33547 0.99976 1.00000
N3 N 0.33547 0.83747 0.49976 1.00000
N4 N 0.16253 0.66453 0.00024 1.00000
Cl1 Cl 0.65624 0.84262 0.55181 1.00000
Cl2 Cl 0.15738 0.34376 0.94819 1.00000
Cl3 Cl 0.34376 0.15738 0.44819 1.00000
Cl4 Cl 0.84262 0.65624 0.05181 1.00000
Cl5 Cl 0.99739 0.71515 0.70827 1.00000
Cl6 Cl 0.28485 0.00261 0.79173 1.00000
Cl7 Cl 0.00261 0.28485 0.29173 1.00000
Cl8 Cl 0.71515 0.99739 0.20827 1.00000
Cl9 Cl 0.78459 0.50182 0.70867 1.00000
Cl10 Cl 0.49818 0.21541 0.79133 1.00000
Cl11 Cl 0.21541 0.49818 0.29133 1.00000
Cl12 Cl 0.50182 0.78459 0.20867 1.00000
O1 O 0.73020 0.94497 0.87297 1.00000
O2 O 0.05503 0.26980 0.62703 1.00000
O3 O 0.26980 0.05503 0.12703 1.00000
O4 O 0.94497 0.73020 0.37297 1.00000
O5 O 0.55422 0.76890 0.87323 1.00000
O6 O 0.23110 0.44578 0.62677 1.00000
O7 O 0.44578 0.23110 0.12677 1.00000
O8 O 0.76890 0.55422 0.37323 1.00000
