Navigation

HEAS Data Platform · Materials Science Database

Mg8In5Rh

Alexandria ALEX

Alex-ID: agm006118465 · Space group: I-4 (#82)

Basic Information

Formula
Mg8In5Rh
Alex-ID
agm006118465
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
327.40
ų
Cell a
7.5229
Å
Cell b
7.5229
Å
Cell c
7.5229
Å
α angle
110.55
°
β angle
110.55
°
γ angle
107.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg8In5Rh
Mg
8.00 · 57.1%
In
5.00 · 35.7%
Rh
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0678
eV/atom
Formation energy
-0.1076
eV/atom
Corrected total energy
-35.4633
eV
Raw total energy
-35.4633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2071
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

MgIn2Rh Mg6In2Rh Mg4In3

Computed at

2023-08-11 04:53:34.317450

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: agm006118465).

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 agm006118465
data_agm006118465
_cell_length_a     7.52290
_cell_length_b     7.52290
_cell_length_c     7.52290
_cell_angle_alpha  110.55347
_cell_angle_beta   110.55348
_cell_angle_gamma  107.32774
_cell_volume       327.40135
_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 0.05556 0.76728 0.13409 1.00000
  Mg2 Mg 0.23272 0.36681 0.28828 1.00000
  Mg3 Mg 0.55127 0.81713 0.39907 1.00000
  Mg4 Mg 0.18286 0.58193 0.73413 1.00000
  Mg5 Mg 0.84780 0.44873 0.26587 1.00000
  Mg6 Mg 0.07853 0.94444 0.71172 1.00000
  Mg7 Mg 0.63319 0.92147 0.86591 1.00000
  Mg8 Mg 0.41807 0.15220 0.60093 1.00000
  In1 In 0.92250 0.28357 0.83310 1.00000
  In2 In 0.71643 0.54954 0.63893 1.00000
  In3 In 0.45046 0.08940 0.16690 1.00000
  In4 In 0.50000 0.50000 0.00000 1.00000
  In5 In 0.91060 0.07750 0.36107 1.00000
  Rh1 Rh 0.25000 0.75000 0.50000 1.00000
Get direct link