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MnIn(H2Ru)3

Alexandria ALEX

Alex-ID: agm006809084 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
MnIn(H2Ru)3
Alex-ID
agm006809084
Elements
4
Sites
11
Space group
R3 (#146)
Crystal system
trigonal
Volume
101.32
ų
Cell a
4.6711
Å
Cell b
4.6711
Å
Cell c
4.6711
Å
α angle
93.52
°
β angle
93.52
°
γ angle
93.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnIn(H2Ru)3
Mn
1.00 · 9.1%
In
1.00 · 9.1%
H
6.00 · 54.5%
Ru
3.00 · 27.3%

Energy & Stability

Energy above hull
0.2013
eV/atom
Formation energy
0.1396
eV/atom
Corrected total energy
-57.6695
eV
Raw total energy
-57.6695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
5.6691
Total magnetisation
1.1667
μB

Additional Information

Prototype ID

ABC3D6_118_spg146

Decomposition

Mn2H3Ru InH2Ru InH5Ru Ru

Computed at

2024-01-28 02:52:13.339784

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: agm006809084).

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 agm006809084
data_agm006809084
_cell_length_a     4.67109
_cell_length_b     4.67109
_cell_length_c     4.67109
_cell_angle_alpha  93.51870
_cell_angle_beta   93.51870
_cell_angle_gamma  93.51870
_cell_volume       101.31787
_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 0.52482 0.52482 0.52482 1.00000
  In1 In 0.93871 0.93871 0.93871 1.00000
  H1 H 0.20130 0.33600 0.64086 1.00000
  H2 H 0.33600 0.64086 0.20130 1.00000
  H3 H 0.47002 0.92872 0.79146 1.00000
  H4 H 0.92872 0.79146 0.47002 1.00000
  H5 H 0.79146 0.47002 0.92872 1.00000
  H6 H 0.64086 0.20130 0.33600 1.00000
  Ru1 Ru 0.98815 0.46270 0.28780 1.00000
  Ru2 Ru 0.28780 0.98815 0.46270 1.00000
  Ru3 Ru 0.46270 0.28780 0.98815 1.00000
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