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Mn3In2H9

Alexandria ALEX

Alex-ID: agm006202174 · Space group: P1 (#1)

Basic Information

Formula
Mn3In2H9
Alex-ID
agm006202174
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
120.79
ų
Cell a
2.8796
Å
Cell b
6.9511
Å
Cell c
8.7692
Å
α angle
126.69
°
β angle
90.07
°
γ angle
114.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3In2H9
H
9.00 · 64.3%
Mn
3.00 · 21.4%
In
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1487
eV/atom
Formation energy
0.0822
eV/atom
Corrected total energy
-61.0548
eV
Raw total energy
-61.0548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
4.7052
Total magnetisation
7.4087
μB

Additional Information

Prototype ID

A2B3C9_474_spg1

Decomposition

InH2 In MnH2

Computed at

2023-12-22 12:41:04

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: agm006202174).

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 agm006202174
data_agm006202174
_cell_length_a     2.87965
_cell_length_b     6.95106
_cell_length_c     8.76920
_cell_angle_alpha  126.68590
_cell_angle_beta   90.06701
_cell_angle_gamma  114.27011
_cell_volume       120.79077
_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
  H1 H 1.00000 0.84983 0.30043 1.00000
  H2 H 0.64474 0.00052 0.08007 1.00000
  H3 H 0.43240 0.78817 0.79840 1.00000
  H4 H 0.07998 0.93541 0.77328 1.00000
  H5 H 0.37508 0.22923 0.06827 1.00000
  H6 H 0.16491 0.01886 0.19155 1.00000
  H7 H 0.79475 0.15169 0.74563 1.00000
  H8 H 0.10534 0.46248 0.05876 1.00000
  H9 H 0.77531 0.63511 0.97719 1.00000
  Mn1 Mn 0.46978 0.81778 0.17173 1.00000
  Mn2 Mn 0.02486 0.87975 0.93681 1.00000
  Mn3 Mn 0.43455 0.29254 0.89968 1.00000
  In1 In 0.96440 0.32511 0.59215 1.00000
  In2 In 0.73393 0.61352 0.40607 1.00000
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