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Mn2InRh3

Alexandria ALEX

Alex-ID: agm036626128 · Space group: P-3m1 (#164)

Basic Information

Formula
Mn2InRh3
Alex-ID
agm036626128
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
90.42
ų
Cell a
4.3932
Å
Cell b
4.3932
Å
Cell c
5.4100
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2InRh3
Mn
2.00 · 33.3%
In
1.00 · 16.7%
Rh
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-0.2592
eV/atom
Corrected total energy
-44.7185
eV
Raw total energy
-44.7185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2081
Total magnetisation
8.6160
μB

Additional Information

Prototype ID

AB2C3_1956_spg2

Decomposition

MnIn2Rh3 MnRh

Computed at

2025-04-15 06:50:50

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: agm036626128).

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 agm036626128
data_agm036626128
_cell_length_a     4.39317
_cell_length_b     4.39317
_cell_length_c     5.40998
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       90.42394
_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 0.66667 0.33333 0.83252 1.00000
  Mn2 Mn 0.33333 0.66667 0.16748 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.66667 0.33333 0.31393 1.00000
  Rh3 Rh 0.33333 0.66667 0.68607 1.00000
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