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HEAS Data Platform · Materials Science Database

Mn4H32Br10O17

Alexandria ALEX

Alex-ID: agm006285089 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Mn4H32Br10O17
Alex-ID
agm006285089
Elements
4
Sites
126
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,670.04
ų
Cell a
8.7046
Å
Cell b
17.3463
Å
Cell c
11.1075
Å
α angle
90.00
°
β angle
95.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4H32Br10O17
Mn
8.00 · 6.3%
H
64.00 · 50.8%
Br
20.00 · 15.9%
O
34.00 · 27.0%

Energy & Stability

Energy above hull
0.0523
eV/atom
Formation energy
-1.2148
eV/atom
Corrected total energy
-635.8045
eV
Raw total energy
-598.4798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
12.1297
Total magnetisation
31.8604
μB

Additional Information

Prototype ID

A4B10C17D32_0_spg14

Decomposition

MnH2Br2O H2O Mn2O3 Br

Computed at

2025-03-10 01:28:28.703227

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: agm006285089).

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 agm006285089
data_agm006285089
_cell_length_a     8.70460
_cell_length_b     17.34634
_cell_length_c     11.10753
_cell_angle_alpha  90.00000
_cell_angle_beta   95.28072
_cell_angle_gamma  90.00000
_cell_volume       1670.04016
_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 0.01408 0.81393 0.75881 1.00000
  Mn2 Mn 0.98592 0.31393 0.74119 1.00000
  Mn3 Mn 0.98592 0.18607 0.24119 1.00000
  Mn4 Mn 0.01408 0.68607 0.25881 1.00000
  Mn5 Mn 0.47708 0.55766 0.85870 1.00000
  Mn6 Mn 0.52292 0.05766 0.64130 1.00000
  Mn7 Mn 0.52292 0.44234 0.14130 1.00000
  Mn8 Mn 0.47708 0.94234 0.35870 1.00000
  H1 H 0.08566 0.66121 0.70295 1.00000
  H2 H 0.91434 0.16121 0.79705 1.00000
  H3 H 0.91434 0.33879 0.29705 1.00000
  H4 H 0.08566 0.83879 0.20295 1.00000
  H5 H 0.93155 0.68030 0.61971 1.00000
  H6 H 0.06845 0.18030 0.88029 1.00000
  H7 H 0.06845 0.31970 0.38029 1.00000
  H8 H 0.93155 0.81970 0.11971 1.00000
  H9 H 0.25577 0.75081 0.92858 1.00000
  H10 H 0.74423 0.25081 0.57142 1.00000
  H11 H 0.74423 0.24919 0.07142 1.00000
  H12 H 0.25577 0.74919 0.42858 1.00000
  H13 H 0.12683 0.78664 0.00355 1.00000
  H14 H 0.87317 0.28664 0.49645 1.00000
  H15 H 0.87317 0.21336 0.99645 1.00000
  H16 H 0.12683 0.71336 0.50355 1.00000
  H17 H 0.17132 0.88432 0.57030 1.00000
  H18 H 0.82868 0.38432 0.92970 1.00000
  H19 H 0.82868 0.11568 0.42970 1.00000
  H20 H 0.17132 0.61568 0.07030 1.00000
  H21 H 0.29433 0.87818 0.68162 1.00000
  H22 H 0.70567 0.37818 0.81838 1.00000
  H23 H 0.70567 0.12182 0.31838 1.00000
  H24 H 0.29433 0.62182 0.18162 1.00000
  H25 H 0.08373 0.94980 0.88900 1.00000
  H26 H 0.91627 0.44980 0.61100 1.00000
  H27 H 0.91627 0.05020 0.11100 1.00000
  H28 H 0.08373 0.55020 0.38900 1.00000
  H29 H 0.94111 0.96591 0.79299 1.00000
  H30 H 0.05889 0.46591 0.70701 1.00000
  H31 H 0.05889 0.03409 0.20701 1.00000
  H32 H 0.94111 0.53409 0.29299 1.00000
  H33 H 0.83244 0.88074 0.54475 1.00000
  H34 H 0.16756 0.38074 0.95525 1.00000
  H35 H 0.16756 0.11926 0.45525 1.00000
  H36 H 0.83244 0.61926 0.04475 1.00000
  H37 H 0.72941 0.85162 0.64396 1.00000
  H38 H 0.27059 0.35162 0.85604 1.00000
  H39 H 0.27059 0.14838 0.35604 1.00000
  H40 H 0.72941 0.64838 0.14396 1.00000
  H41 H 0.78833 0.71612 0.85088 1.00000
  H42 H 0.21167 0.21612 0.64912 1.00000
  H43 H 0.21167 0.28388 0.14912 1.00000
  H44 H 0.78833 0.78388 0.35088 1.00000
  H45 H 0.78231 0.79855 0.91453 1.00000
  H46 H 0.21769 0.29855 0.58547 1.00000
  H47 H 0.21769 0.20145 0.08547 1.00000
  H48 H 0.78231 0.70145 0.41453 1.00000
  H49 H 0.76845 0.59095 0.53219 1.00000
  H50 H 0.23155 0.09095 0.96781 1.00000
  H51 H 0.23155 0.40905 0.46781 1.00000
  H52 H 0.76845 0.90905 0.03219 1.00000
  H53 H 0.67631 0.65745 0.58614 1.00000
  H54 H 0.32369 0.15745 0.91386 1.00000
  H55 H 0.32369 0.34255 0.41386 1.00000
  H56 H 0.67631 0.84255 0.08614 1.00000
  H57 H 0.70132 0.46143 0.47221 1.00000
  H58 H 0.29868 0.96143 0.02779 1.00000
  H59 H 0.29868 0.53857 0.52779 1.00000
  H60 H 0.70132 0.03857 0.97221 1.00000
  H61 H 0.66684 0.47980 0.60411 1.00000
  H62 H 0.33316 0.97980 0.89589 1.00000
  H63 H 0.33316 0.52020 0.39589 1.00000
  H64 H 0.66684 0.02020 0.10411 1.00000
  Br1 Br 0.47388 0.43647 0.73245 1.00000
  Br2 Br 0.52612 0.93647 0.76755 1.00000
  Br3 Br 0.52612 0.56353 0.26755 1.00000
  Br4 Br 0.47388 0.06353 0.23245 1.00000
  Br5 Br 0.78978 0.57156 0.85109 1.00000
  Br6 Br 0.21022 0.07156 0.64891 1.00000
  Br7 Br 0.21022 0.42844 0.14891 1.00000
  Br8 Br 0.78978 0.92844 0.35109 1.00000
  Br9 Br 0.15189 0.56355 0.85608 1.00000
  Br10 Br 0.84811 0.06355 0.64392 1.00000
  Br11 Br 0.84811 0.43645 0.14392 1.00000
  Br12 Br 0.15189 0.93645 0.35608 1.00000
  Br13 Br 0.43248 0.63333 0.66395 1.00000
  Br14 Br 0.56752 0.13333 0.83605 1.00000
  Br15 Br 0.56752 0.36667 0.33605 1.00000
  Br16 Br 0.43248 0.86667 0.16395 1.00000
  Br17 Br 0.48426 0.68342 0.96823 1.00000
  Br18 Br 0.51574 0.18342 0.53177 1.00000
  Br19 Br 0.51574 0.31658 0.03177 1.00000
  Br20 Br 0.48426 0.81658 0.46823 1.00000
  O1 O 0.03432 0.70231 0.65255 1.00000
  O2 O 0.96568 0.20231 0.84745 1.00000
  O3 O 0.96568 0.29769 0.34745 1.00000
  O4 O 0.03432 0.79769 0.15255 1.00000
  O5 O 0.16428 0.78466 0.92206 1.00000
  O6 O 0.83572 0.28466 0.57794 1.00000
  O7 O 0.83572 0.21534 0.07794 1.00000
  O8 O 0.16428 0.71534 0.42206 1.00000
  O9 O 0.19189 0.85923 0.64942 1.00000
  O10 O 0.80811 0.35923 0.85058 1.00000
  O11 O 0.80811 0.14077 0.35058 1.00000
  O12 O 0.19189 0.64077 0.14942 1.00000
  O13 O 0.98678 0.92677 0.84951 1.00000
  O14 O 0.01322 0.42677 0.65049 1.00000
  O15 O 0.01322 0.07323 0.15049 1.00000
  O16 O 0.98678 0.57323 0.34951 1.00000
  O17 O 0.83428 0.84937 0.61905 1.00000
  O18 O 0.16572 0.34937 0.88095 1.00000
  O19 O 0.16572 0.15063 0.38095 1.00000
  O20 O 0.83428 0.65063 0.11905 1.00000
  O21 O 0.81125 0.77102 0.84103 1.00000
  O22 O 0.18875 0.27102 0.65897 1.00000
  O23 O 0.18875 0.22898 0.15897 1.00000
  O24 O 0.81125 0.72898 0.34103 1.00000
  O25 O 0.76936 0.64796 0.54407 1.00000
  O26 O 0.23064 0.14796 0.95593 1.00000
  O27 O 0.23064 0.35204 0.45593 1.00000
  O28 O 0.76936 0.85204 0.04407 1.00000
  O29 O 0.74407 0.48872 0.54578 1.00000
  O30 O 0.25593 0.98872 0.95422 1.00000
  O31 O 0.25593 0.51128 0.45422 1.00000
  O32 O 0.74407 0.01128 0.04578 1.00000
  O33 O 0.50000 0.50000 0.00000 1.00000
  O34 O 0.50000 0.00000 0.50000 1.00000
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