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MnH14C3NCl3O2

Alexandria ALEX

Alex-ID: agm005271870 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
MnH14C3NCl3O2
Alex-ID
agm005271870
Elements
6
Sites
96
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,068.60
ų
Cell a
7.5267
Å
Cell b
8.3072
Å
Cell c
17.0906
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnH14C3NCl3O2
Mn
4.00 · 4.2%
H
56.00 · 58.3%
C
12.00 · 12.5%
N
4.00 · 4.2%
Cl
12.00 · 12.5%
O
8.00 · 8.3%

Energy & Stability

Energy above hull
0.0579
eV/atom
Formation energy
-0.8400
eV/atom
Corrected total energy
-495.9562
eV
Raw total energy
-483.6145
eV

Electronic Structure

Indirect band gap
4.0949
eV
Direct band gap
4.0949
eV
DOS at Fermi level
0.0000
Total magnetisation
20.0000
μB

Additional Information

Prototype ID

ABC2D3E3F14_0_spg62

Decomposition

MnH2Cl2O H2O H4NCl H4C C

Computed at

2023-06-10 08:47:27.942763

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: agm005271870).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005271870
data_agm005271870
_cell_length_a     7.52670
_cell_length_b     8.30717
_cell_length_c     17.09061
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1068.60058
_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 0.50000 0.00000 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.00000 1.00000
  Mn4 Mn 0.50000 0.50000 0.50000 1.00000
  H1 H 0.53012 0.20089 0.68932 1.00000
  H2 H 0.25000 0.25841 0.12544 1.00000
  H3 H 0.90138 0.67178 0.01601 1.00000
  H4 H 0.59862 0.67178 0.01601 1.00000
  H5 H 0.08855 0.37395 0.72431 1.00000
  H6 H 0.75000 0.45249 0.77352 1.00000
  H7 H 0.91145 0.87395 0.77569 1.00000
  H8 H 0.75000 0.75841 0.37456 1.00000
  H9 H 0.36948 0.52430 0.13602 1.00000
  H10 H 0.93239 0.17363 0.54030 1.00000
  H11 H 0.58770 0.69131 0.71874 1.00000
  H12 H 0.91230 0.80869 0.21874 1.00000
  H13 H 0.63052 0.47570 0.86398 1.00000
  H14 H 0.91230 0.69131 0.71874 1.00000
  H15 H 0.75000 0.04751 0.27352 1.00000
  H16 H 0.53012 0.29911 0.18932 1.00000
  H17 H 0.75000 0.74159 0.87456 1.00000
  H18 H 0.63052 0.02430 0.36398 1.00000
  H19 H 0.41230 0.30869 0.28126 1.00000
  H20 H 0.58855 0.87395 0.77569 1.00000
  H21 H 0.03012 0.70089 0.81068 1.00000
  H22 H 0.43239 0.67363 0.95970 1.00000
  H23 H 0.25000 0.54751 0.22648 1.00000
  H24 H 0.03012 0.79911 0.31068 1.00000
  H25 H 0.13052 0.97570 0.63602 1.00000
  H26 H 0.86948 0.02430 0.36398 1.00000
  H27 H 0.56761 0.32637 0.04030 1.00000
  H28 H 0.36948 0.97570 0.63602 1.00000
  H29 H 0.25000 0.24159 0.62544 1.00000
  H30 H 0.46988 0.79911 0.31068 1.00000
  H31 H 0.25000 0.95249 0.72648 1.00000
  H32 H 0.93239 0.32637 0.04030 1.00000
  H33 H 0.43239 0.82637 0.45970 1.00000
  H34 H 0.58770 0.80869 0.21874 1.00000
  H35 H 0.96988 0.29911 0.18932 1.00000
  H36 H 0.09862 0.17178 0.48399 1.00000
  H37 H 0.96988 0.20089 0.68932 1.00000
  H38 H 0.08770 0.19131 0.78126 1.00000
  H39 H 0.59862 0.82822 0.51601 1.00000
  H40 H 0.08770 0.30869 0.28126 1.00000
  H41 H 0.41145 0.37395 0.72431 1.00000
  H42 H 0.08855 0.12605 0.22431 1.00000
  H43 H 0.56761 0.17363 0.54030 1.00000
  H44 H 0.06761 0.82637 0.45970 1.00000
  H45 H 0.06761 0.67363 0.95970 1.00000
  H46 H 0.90138 0.82822 0.51601 1.00000
  H47 H 0.40138 0.17178 0.48399 1.00000
  H48 H 0.41230 0.19131 0.78126 1.00000
  H49 H 0.41145 0.12605 0.22431 1.00000
  H50 H 0.91145 0.62605 0.27569 1.00000
  H51 H 0.46988 0.70089 0.81068 1.00000
  H52 H 0.86948 0.47570 0.86398 1.00000
  H53 H 0.40138 0.32822 0.98399 1.00000
  H54 H 0.13052 0.52430 0.13602 1.00000
  H55 H 0.09862 0.32822 0.98399 1.00000
  H56 H 0.58855 0.62605 0.27569 1.00000
  C1 C 0.25000 0.00951 0.66865 1.00000
  C2 C 0.25000 0.49049 0.16865 1.00000
  C3 C 0.75000 0.99049 0.33135 1.00000
  C4 C 0.58622 0.75765 0.27788 1.00000
  C5 C 0.41378 0.25765 0.22212 1.00000
  C6 C 0.75000 0.50951 0.83135 1.00000
  C7 C 0.41378 0.24235 0.72212 1.00000
  C8 C 0.58622 0.74235 0.77788 1.00000
  C9 C 0.91378 0.74235 0.77788 1.00000
  C10 C 0.91378 0.75765 0.27788 1.00000
  C11 C 0.08622 0.25765 0.22212 1.00000
  C12 C 0.08622 0.24235 0.72212 1.00000
  N1 N 0.25000 0.18778 0.68034 1.00000
  N2 N 0.75000 0.81222 0.31966 1.00000
  N3 N 0.75000 0.68778 0.81966 1.00000
  N4 N 0.25000 0.31222 0.18034 1.00000
  Cl1 Cl 0.25000 0.93683 0.09960 1.00000
  Cl2 Cl 0.75000 0.50101 0.08506 1.00000
  Cl3 Cl 0.75000 0.50602 0.60130 1.00000
  Cl4 Cl 0.25000 0.00101 0.41494 1.00000
  Cl5 Cl 0.75000 0.06317 0.90040 1.00000
  Cl6 Cl 0.25000 0.56317 0.59960 1.00000
  Cl7 Cl 0.25000 0.49899 0.91494 1.00000
  Cl8 Cl 0.25000 0.49398 0.39870 1.00000
  Cl9 Cl 0.75000 0.43683 0.40040 1.00000
  Cl10 Cl 0.75000 0.99398 0.10130 1.00000
  Cl11 Cl 0.25000 0.00602 0.89870 1.00000
  Cl12 Cl 0.75000 0.99899 0.58506 1.00000
  O1 O 0.53761 0.73798 0.97581 1.00000
  O2 O 0.96239 0.73798 0.97581 1.00000
  O3 O 0.96239 0.76202 0.47581 1.00000
  O4 O 0.53761 0.76202 0.47581 1.00000
  O5 O 0.46239 0.26202 0.02419 1.00000
  O6 O 0.46239 0.23798 0.52419 1.00000
  O7 O 0.03761 0.26202 0.02419 1.00000
  O8 O 0.03761 0.23798 0.52419 1.00000
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