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MnH6I

Alexandria ALEX

Alex-ID: agm076205217 · Space group: Cm (#8)

Basic Information

Formula
MnH6I
Alex-ID
agm076205217
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
150.68
ų
Cell a
6.5288
Å
Cell b
6.0785
Å
Cell c
6.4614
Å
α angle
61.55
°
β angle
43.07
°
γ angle
61.89
°

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
0.1344
eV/atom
Formation energy
-0.0007
eV/atom
Corrected total energy
-30.1637
eV
Raw total energy
-30.1637
eV

Electronic Structure

Indirect band gap
1.1917
eV
Direct band gap
1.3254
eV
DOS at Fermi level
-0.0030
Total magnetisation
4.0172
μB

Additional Information

Prototype ID

ABC6_25_spg2

Decomposition

MnH2 H9I Mn(HI)2

Computed at

2025-06-26 22:14:36

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: agm076205217).

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 agm076205217
data_agm076205217
_cell_length_a     6.52879
_cell_length_b     6.07853
_cell_length_c     6.46138
_cell_angle_alpha  61.55446
_cell_angle_beta   43.06660
_cell_angle_gamma  61.88986
_cell_volume       150.68286
_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 0.68621 0.52973 0.56125 1.00000
  H1 H 0.73643 0.20375 0.61541 1.00000
  H2 H 0.86819 0.31678 0.75726 1.00000
  H3 H 0.50910 0.78539 0.36952 1.00000
  H4 H 0.50805 0.65575 0.36902 1.00000
  H5 H 0.65612 0.27926 0.52850 1.00000
  H6 H 0.85766 0.45651 0.74677 1.00000
  I1 I 0.17824 0.77284 0.05226 1.00000
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