Mn(HO)3

Alexandria ALEX

Alex-ID: agm007310752 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Mn(HO)3

Alex-ID

agm007310752

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

242.68

Å³

Cell a

4.9589

Cell b

8.9586

Cell c

5.6240

α angle

90.00

β angle

103.75

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mn(HO)3

4.00 · 14.3%

12.00 · 42.9%

Energy & Stability

Energy above hull

0.0524

eV/atom

Formation energy

-1.5545

eV/atom

Corrected total energy

-178.5785

Raw total energy

-163.4277

Electronic Structure

Indirect band gap

1.0671

Direct band gap

1.0974

DOS at Fermi level

-0.0072

Total magnetisation

16.0000

μB

Additional Information

Prototype ID

AB3C3_2_spg14

Decomposition

Mn2O3 H2O

Computed at

2024-12-19 01:27:57

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: agm007310752).

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 agm007310752
data_agm007310752
_cell_length_a     4.95894
_cell_length_b     8.95861
_cell_length_c     5.62396
_cell_angle_alpha  90.00000
_cell_angle_beta   103.75077
_cell_angle_gamma  90.00000
_cell_volume       242.68464
_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 0.97500 0.33578 0.94026 1.00000
  Mn2 Mn 0.02500 0.83578 0.55974 1.00000
  Mn3 Mn 0.97500 0.16422 0.44026 1.00000
  Mn4 Mn 0.02500 0.66422 0.05974 1.00000
  H1 H 0.61739 0.80553 0.85224 1.00000
  H2 H 0.19754 0.06068 0.84561 1.00000
  H3 H 0.35440 0.62521 0.73873 1.00000
  H4 H 0.64560 0.12521 0.76127 1.00000
  H5 H 0.80246 0.56068 0.65439 1.00000
  H6 H 0.38261 0.30553 0.64776 1.00000
  H7 H 0.61739 0.69447 0.35224 1.00000
  H8 H 0.19754 0.43932 0.34561 1.00000
  H9 H 0.35440 0.87479 0.23873 1.00000
  H10 H 0.64560 0.37479 0.26127 1.00000
  H11 H 0.80246 0.93932 0.15439 1.00000
  H12 H 0.38261 0.19447 0.14776 1.00000
  O1 O 0.78664 0.52678 0.82220 1.00000
  O2 O 0.81577 0.83768 0.90031 1.00000
  O3 O 0.71644 0.21528 0.69844 1.00000
  O4 O 0.28356 0.71528 0.80156 1.00000
  O5 O 0.18423 0.33768 0.59969 1.00000
  O6 O 0.21336 0.02678 0.67780 1.00000
  O7 O 0.78664 0.97322 0.32220 1.00000
  O8 O 0.81577 0.66232 0.40031 1.00000
  O9 O 0.71644 0.28472 0.19844 1.00000
  O10 O 0.28356 0.78472 0.30156 1.00000
  O11 O 0.18423 0.16232 0.09969 1.00000
  O12 O 0.21336 0.47322 0.17780 1.00000

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