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Mg4In5Rh2

Alexandria ALEX

Alex-ID: agm005680002 · Space group: P2/m (#10)

Basic Information

Formula
Mg4In5Rh2
Alex-ID
agm005680002
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
234.19
ų
Cell a
3.1631
Å
Cell b
7.6225
Å
Cell c
9.7211
Å
α angle
92.32
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4In5Rh2
Mg
4.00 · 36.4%
In
5.00 · 45.5%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0530
eV/atom
Formation energy
-0.2307
eV/atom
Corrected total energy
-37.4670
eV
Raw total energy
-37.4670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8886
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_662_spg10

Decomposition

MgIn2Rh Mg6In2Rh Mg4In3

Computed at

2023-06-22 03:26:33.403656

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: agm005680002).

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 agm005680002
data_agm005680002
_cell_length_a     3.16310
_cell_length_b     7.62254
_cell_length_c     9.72109
_cell_angle_alpha  92.32134
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       234.19119
_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 0.50000 0.81086 0.55899 1.00000
  Mg2 Mg 0.50000 0.19339 0.85739 1.00000
  Mg3 Mg 0.50000 0.18914 0.44101 1.00000
  Mg4 Mg 0.50000 0.80661 0.14261 1.00000
  In1 In 0.00000 0.54969 0.33650 1.00000
  In2 In 0.00000 0.15808 0.15266 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  In4 In 0.00000 0.84192 0.84734 1.00000
  In5 In 0.00000 0.45031 0.66350 1.00000
  Rh1 Rh 0.00000 0.08497 0.64829 1.00000
  Rh2 Rh 0.00000 0.91503 0.35171 1.00000
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