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Mn3InH6

Alexandria ALEX

Alex-ID: agm007707590 · Space group: C2/c (#15)

Basic Information

Formula
Mn3InH6
Alex-ID
agm007707590
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
161.69
ų
Cell a
4.8785
Å
Cell b
4.8785
Å
Cell c
7.6796
Å
α angle
87.15
°
β angle
92.85
°
γ angle
62.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3InH6
Mn
6.00 · 30.0%
In
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0800
eV/atom
Formation energy
-0.0026
eV/atom
Corrected total energy
-99.4852
eV
Raw total energy
-99.4852
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
7.6632
Total magnetisation
15.7905
μB

Additional Information

Prototype ID

AB3C6_3105_spg15

Decomposition

In MnH2

Computed at

2025-05-27 19:23:37

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: agm007707590).

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 agm007707590
data_agm007707590
_cell_length_a     4.87847
_cell_length_b     4.87847
_cell_length_c     7.67956
_cell_angle_alpha  87.15339
_cell_angle_beta   92.84661
_cell_angle_gamma  62.71465
_cell_volume       161.69203
_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 0.18939 0.18939 0.75000 1.00000
  Mn2 Mn 0.81061 0.81061 0.25000 1.00000
  Mn3 Mn 0.00574 0.24856 0.09134 1.00000
  Mn4 Mn 0.24856 0.00574 0.40866 1.00000
  Mn5 Mn 0.99426 0.75144 0.90866 1.00000
  Mn6 Mn 0.75144 0.99426 0.59134 1.00000
  In1 In 0.54500 0.54500 0.75000 1.00000
  In2 In 0.45500 0.45500 0.25000 1.00000
  H1 H 0.62044 0.01367 0.79789 1.00000
  H2 H 0.01367 0.62044 0.70211 1.00000
  H3 H 0.37956 0.98633 0.20211 1.00000
  H4 H 0.98633 0.37956 0.29789 1.00000
  H5 H 0.19728 0.96692 0.94082 1.00000
  H6 H 0.96692 0.19728 0.55918 1.00000
  H7 H 0.80272 0.03308 0.05918 1.00000
  H8 H 0.03308 0.80272 0.44082 1.00000
  H9 H 0.35209 0.22819 0.54999 1.00000
  H10 H 0.22819 0.35209 0.95001 1.00000
  H11 H 0.64791 0.77181 0.45001 1.00000
  H12 H 0.77181 0.64791 0.04999 1.00000
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