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MnH6I

Alexandria ALEX

Alex-ID: agm079228522 · Space group: Cm (#8)

Basic Information

Formula
MnH6I
Alex-ID
agm079228522
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
137.18
ų
Cell a
6.3503
Å
Cell b
6.4621
Å
Cell c
4.7100
Å
α angle
68.62
°
β angle
111.77
°
γ angle
128.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnH6I
Mn
1.00 · 12.5%
H
6.00 · 75.0%
I
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1332
eV/atom
Formation energy
-0.0019
eV/atom
Corrected total energy
-30.1732
eV
Raw total energy
-30.1732
eV

Electronic Structure

Indirect band gap
1.0668
eV
Direct band gap
1.2870
eV
DOS at Fermi level
-0.0041
Total magnetisation
4.0044
μB

Additional Information

Prototype ID

ABC6_649_spg12

Decomposition

MnH2 H9I Mn(HI)2

Computed at

2025-06-27 11:07:26

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: agm079228522).

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 agm079228522
data_agm079228522
_cell_length_a     6.35026
_cell_length_b     6.46213
_cell_length_c     4.71002
_cell_angle_alpha  68.62429
_cell_angle_beta   111.77226
_cell_angle_gamma  128.99424
_cell_volume       137.18428
_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 0.04308 0.30513 0.72846 1.00000
  H1 H 0.65627 0.19649 0.58982 1.00000
  H2 H 0.40799 0.37470 0.87614 1.00000
  H3 H 0.74208 0.35656 0.55218 1.00000
  H4 H 0.31285 0.21373 0.90958 1.00000
  H5 H 0.30897 0.65149 0.68728 1.00000
  H6 H 0.15854 0.64572 0.61498 1.00000
  I1 I 0.87023 0.00618 0.29157 1.00000
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