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MnInH6

Alexandria ALEX

Alex-ID: agm007361702 · Space group: C2/m (#12)

Basic Information

Formula
MnInH6
Alex-ID
agm007361702
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
130.30
ų
Cell a
5.2927
Å
Cell b
5.2927
Å
Cell c
9.6717
Å
α angle
61.96
°
β angle
61.96
°
γ angle
33.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnInH6
Mn
2.00 · 12.5%
In
2.00 · 12.5%
H
12.00 · 75.0%

Energy & Stability

Energy above hull
0.1721
eV/atom
Formation energy
0.1240
eV/atom
Corrected total energy
-60.7715
eV
Raw total energy
-60.7715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.7897
eV
DOS at Fermi level
2.5233
Total magnetisation
-0.1225
μB

Additional Information

Prototype ID

ABC6_1262_spg12

Decomposition

InH10 InH2 MnH2

Computed at

2024-02-08 04:31:14

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: agm007361702).

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 agm007361702
data_agm007361702
_cell_length_a     5.29271
_cell_length_b     5.29271
_cell_length_c     9.67174
_cell_angle_alpha  61.96179
_cell_angle_beta   61.96179
_cell_angle_gamma  33.50447
_cell_volume       130.29536
_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 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  In1 In 0.75000 0.25000 0.75000 1.00000
  In2 In 0.25000 0.75000 0.25000 1.00000
  H1 H 0.98260 0.48260 0.67376 1.00000
  H2 H 0.01740 0.51740 0.32624 1.00000
  H3 H 0.51740 0.01740 0.82624 1.00000
  H4 H 0.48260 0.98260 0.17376 1.00000
  H5 H 0.15879 0.65876 0.49902 1.00000
  H6 H 0.84121 0.34124 0.50098 1.00000
  H7 H 0.34124 0.84121 0.00098 1.00000
  H8 H 0.65876 0.15879 0.99902 1.00000
  H9 H 0.04178 0.54171 0.05118 1.00000
  H10 H 0.95822 0.45829 0.94882 1.00000
  H11 H 0.45829 0.95822 0.44882 1.00000
  H12 H 0.54171 0.04178 0.55118 1.00000
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