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MgIn2Rh3

Alexandria ALEX

Alex-ID: agm033794065 · Space group: P-3m1 (#164)

Basic Information

Formula
MgIn2Rh3
Alex-ID
agm033794065
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
196.10
ų
Cell a
4.5187
Å
Cell b
4.5187
Å
Cell c
11.0897
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgIn2Rh3
Mg
2.00 · 16.7%
In
4.00 · 33.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.5096
eV/atom
Corrected total energy
-64.4911
eV
Raw total energy
-64.4911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3772
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2307_spg63

Decomposition

MgIn2Rh3

Computed at

2024-10-14 08:19:26.382037

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: agm033794065).

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 agm033794065
data_agm033794065
_cell_length_a     4.51875
_cell_length_b     4.51875
_cell_length_c     11.08967
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       196.10342
_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
  Mg1 Mg 0.33333 0.66667 0.66555 1.00000
  Mg2 Mg 0.66667 0.33333 0.33445 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  In2 In 0.33333 0.66667 0.17364 1.00000
  In3 In 0.66667 0.33333 0.82636 1.00000
  In4 In 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.33333 0.66667 0.41871 1.00000
  Rh2 Rh 0.66667 0.33333 0.08219 1.00000
  Rh3 Rh 0.00000 0.00000 0.74975 1.00000
  Rh4 Rh 0.00000 0.00000 0.25025 1.00000
  Rh5 Rh 0.33333 0.66667 0.91781 1.00000
  Rh6 Rh 0.66667 0.33333 0.58129 1.00000
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