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MnHO2

Alexandria ALEX

Alex-ID: agm005272565 · Space group: I4/m (#87)

Basic Information

Formula
MnHO2
Alex-ID
agm005272565
Elements
3
Sites
16
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
186.53
ų
Cell a
8.0838
Å
Cell b
8.0838
Å
Cell c
8.0838
Å
α angle
91.91
°
β angle
91.91
°
γ angle
158.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnHO2
Mn
4.00 · 25.0%
H
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0769
eV/atom
Formation energy
-1.6981
eV/atom
Corrected total energy
-116.4729
eV
Raw total energy
-104.1311
eV

Electronic Structure

Indirect band gap
0.4807
eV
Direct band gap
1.2269
eV
DOS at Fermi level
-0.0589
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

ABC2_102_spg87

Decomposition

Mn2O3 H2O

Computed at

2023-05-07 03:32:48.058091

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: agm005272565).

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 agm005272565
data_agm005272565
_cell_length_a     8.08379
_cell_length_b     8.08379
_cell_length_c     8.08379
_cell_angle_alpha  91.91168
_cell_angle_beta   91.91168
_cell_angle_gamma  158.95238
_cell_volume       186.52904
_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 0.64799 0.85169 0.49969 1.00000
  Mn2 Mn 0.14831 0.64799 0.79630 1.00000
  Mn3 Mn 0.85169 0.35201 0.20370 1.00000
  Mn4 Mn 0.35201 0.14831 0.50031 1.00000
  H1 H 0.18918 0.92877 0.11795 1.00000
  H2 H 0.81082 0.07123 0.88205 1.00000
  H3 H 0.07123 0.18918 0.26041 1.00000
  H4 H 0.92877 0.81082 0.73959 1.00000
  O1 O 0.82857 0.54063 0.36921 1.00000
  O2 O 0.45937 0.82857 0.28794 1.00000
  O3 O 0.54063 0.17143 0.71206 1.00000
  O4 O 0.17143 0.45937 0.63079 1.00000
  O5 O 0.14965 0.22650 0.37615 1.00000
  O6 O 0.77350 0.14965 0.92315 1.00000
  O7 O 0.85035 0.77350 0.62385 1.00000
  O8 O 0.22650 0.85035 0.07685 1.00000
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