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MgIn3Rh

Alexandria ALEX

Alex-ID: agm003720175 · Space group: C2/m (#12)

Basic Information

Formula
MgIn3Rh
Alex-ID
agm003720175
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.88
ų
Cell a
6.7380
Å
Cell b
6.7380
Å
Cell c
6.8637
Å
α angle
107.23
°
β angle
116.88
°
γ angle
103.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgIn3Rh
Mg
2.00 · 20.0%
In
6.00 · 60.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1300
eV/atom
Formation energy
-0.1514
eV/atom
Corrected total energy
-36.0238
eV
Raw total energy
-36.0238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.3451
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_537_spg12

Decomposition

MgIn2Rh In

Computed at

2022-04-16 04:32:52.459956

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: agm003720175).

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 agm003720175
data_agm003720175
_cell_length_a     6.73801
_cell_length_b     6.73801
_cell_length_c     6.86365
_cell_angle_alpha  107.22802
_cell_angle_beta   116.87799
_cell_angle_gamma  103.75556
_cell_volume       238.88443
_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 0.69365 0.06133 0.75498 1.00000
  Mg2 Mg 0.30635 0.93867 0.24502 1.00000
  In1 In 0.86201 0.03664 0.26840 1.00000
  In2 In 0.23176 0.40639 0.26840 1.00000
  In3 In 0.76824 0.59361 0.73160 1.00000
  In4 In 0.71708 0.42234 0.13943 1.00000
  In5 In 0.13799 0.96336 0.73160 1.00000
  In6 In 0.28292 0.57766 0.86057 1.00000
  Rh1 Rh 0.62621 0.74417 0.37038 1.00000
  Rh2 Rh 0.37379 0.25583 0.62962 1.00000
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