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MnIn(H4Rh)2

Alexandria ALEX

Alex-ID: agm007405753 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
MnIn(H4Rh)2
Alex-ID
agm007405753
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
103.04
ų
Cell a
4.9025
Å
Cell b
4.7655
Å
Cell c
5.5008
Å
α angle
88.66
°
β angle
94.27
°
γ angle
53.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnIn(H4Rh)2
Mn
1.00 · 8.3%
In
1.00 · 8.3%
H
8.00 · 66.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1223
eV/atom
Formation energy
-0.0100
eV/atom
Corrected total energy
-52.6799
eV
Raw total energy
-52.6799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
1.8502
Total magnetisation
3.8728
μB

Additional Information

Prototype ID

ABC2D8_297_spg12

Decomposition

In(H4Rh)2 MnIn2Rh3 MnH2 H8Rh3

Computed at

2024-03-05 22:56:38.624340

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: agm007405753).

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 agm007405753
data_agm007405753
_cell_length_a     4.90248
_cell_length_b     4.76547
_cell_length_c     5.50080
_cell_angle_alpha  88.66077
_cell_angle_beta   94.26963
_cell_angle_gamma  53.78589
_cell_volume       103.03543
_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 0.00000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  H1 H 0.63949 0.75226 0.45881 1.00000
  H2 H 0.52002 0.78841 0.06294 1.00000
  H3 H 0.36051 0.24774 0.54119 1.00000
  H4 H 0.27568 0.57278 0.20993 1.00000
  H5 H 0.72432 0.42722 0.79007 1.00000
  H6 H 0.02300 0.30791 0.17767 1.00000
  H7 H 0.97700 0.69209 0.82233 1.00000
  H8 H 0.47998 0.21159 0.93706 1.00000
  Rh1 Rh 0.43575 0.14286 0.24155 1.00000
  Rh2 Rh 0.56425 0.85714 0.75845 1.00000
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