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Mn2In5H12

Alexandria ALEX

Alex-ID: agm006366116 · Space group: C2/m (#12)

Basic Information

Formula
Mn2In5H12
Alex-ID
agm006366116
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
247.24
ų
Cell a
6.8169
Å
Cell b
6.8169
Å
Cell c
8.8757
Å
α angle
55.07
°
β angle
55.07
°
γ angle
50.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2In5H12
Mn
2.00 · 10.5%
In
5.00 · 26.3%
H
12.00 · 63.2%

Energy & Stability

Energy above hull
0.2471
eV/atom
Formation energy
0.2035
eV/atom
Corrected total energy
-67.1984
eV
Raw total energy
-67.1984
eV

Electronic Structure

Indirect band gap
0.1970
eV
Direct band gap
0.2298
eV
DOS at Fermi level
2.1558
Total magnetisation
1.0305
μB

Additional Information

Prototype ID

A2B5C12_892_spg12

Decomposition

InH2 In MnH2

Computed at

2024-01-28 21:05:29.262612

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: agm006366116).

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 agm006366116
data_agm006366116
_cell_length_a     6.81692
_cell_length_b     6.81692
_cell_length_c     8.87575
_cell_angle_alpha  55.07314
_cell_angle_beta   55.07314
_cell_angle_gamma  50.79986
_cell_volume       247.23594
_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 0.81432 0.18568 0.50000 1.00000
  Mn2 Mn 0.18568 0.81432 0.50000 1.00000
  In1 In 0.46431 0.46431 0.74260 1.00000
  In2 In 0.24717 0.24717 0.21298 1.00000
  In3 In 0.00000 0.00000 0.00000 1.00000
  In4 In 0.75283 0.75283 0.78702 1.00000
  In5 In 0.53569 0.53569 0.25740 1.00000
  H1 H 0.99484 0.99484 0.35578 1.00000
  H2 H 0.14239 0.58477 0.53861 1.00000
  H3 H 0.58477 0.14239 0.53861 1.00000
  H4 H 0.13920 0.56673 0.99736 1.00000
  H5 H 0.56673 0.13920 0.99736 1.00000
  H6 H 0.60257 0.60257 0.78023 1.00000
  H7 H 0.39743 0.39743 0.21977 1.00000
  H8 H 0.86080 0.43327 0.00264 1.00000
  H9 H 0.43327 0.86080 0.00264 1.00000
  H10 H 0.85761 0.41523 0.46139 1.00000
  H11 H 0.41523 0.85761 0.46139 1.00000
  H12 H 0.00516 0.00516 0.64422 1.00000
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