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MnIn5Rh6

Alexandria ALEX

Alex-ID: agm006114586 · Space group: Cmmm (#65)

Basic Information

Formula
MnIn5Rh6
Alex-ID
agm006114586
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
197.84
ų
Cell a
4.5259
Å
Cell b
6.4355
Å
Cell c
7.1566
Å
α angle
90.00
°
β angle
71.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnIn5Rh6
Mn
1.00 · 8.3%
Rh
6.00 · 50.0%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-0.3892
eV/atom
Corrected total energy
-71.7970
eV
Raw total energy
-71.7970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
2.9530
Total magnetisation
4.6297
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

MnIn5Rh6

Computed at

2023-09-17 19:22:53.468763

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: agm006114586).

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 agm006114586
data_agm006114586
_cell_length_a     4.52593
_cell_length_b     6.43545
_cell_length_c     7.15656
_cell_angle_alpha  90.00024
_cell_angle_beta   71.64651
_cell_angle_gamma  90.00074
_cell_volume       197.84184
_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
  Rh1 Rh 0.83428 0.75310 0.33143 1.00000
  Rh2 Rh 0.83428 0.24690 0.33143 1.00000
  Rh3 Rh 0.50000 0.24835 0.00000 1.00000
  Rh4 Rh 0.50000 0.75165 1.00000 1.00000
  Rh5 Rh 0.16572 0.75310 0.66857 1.00000
  Rh6 Rh 0.16572 0.24690 0.66857 1.00000
  In1 In 0.66697 0.50000 0.66610 1.00000
  In2 In 0.33709 1.00000 0.32578 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  In4 In 0.66291 0.00000 0.67422 1.00000
  In5 In 0.33303 0.50000 0.33390 1.00000
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