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Mg7(InRh)2

Alexandria ALEX

Alex-ID: agm008266604 · Space group: Imm2 (#44)

Basic Information

Formula
Mg7(InRh)2
Alex-ID
agm008266604
Elements
3
Sites
11
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
216.92
ų
Cell a
7.8359
Å
Cell b
7.8359
Å
Cell c
7.8359
Å
α angle
147.21
°
β angle
122.48
°
γ angle
67.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg7(InRh)2
Mg
7.00 · 63.6%
In
2.00 · 18.2%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
-0.2683
eV/atom
Corrected total energy
-34.3557
eV
Raw total energy
-34.3557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0704
eV
DOS at Fermi level
4.3037
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_82_spg44

Decomposition

Mg6In2Rh Mg5Rh2 Mg2InRh

Computed at

2024-03-06 19:00:40.418588

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: agm008266604).

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 agm008266604
data_agm008266604
_cell_length_a     7.83588
_cell_length_b     7.83588
_cell_length_c     7.83588
_cell_angle_alpha  147.20995
_cell_angle_beta   122.47918
_cell_angle_gamma  67.81157
_cell_volume       216.92235
_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 0.75492 0.66555 0.08937 1.00000
  Mg2 Mg 0.32880 0.66334 0.66545 1.00000
  Mg3 Mg 0.56103 0.00000 0.56103 1.00000
  Mg4 Mg 0.72115 0.84378 0.87737 1.00000
  Mg5 Mg 0.03358 0.15622 0.87737 1.00000
  Mg6 Mg 0.42381 0.33445 0.08937 1.00000
  Mg7 Mg 0.00211 0.33666 0.66545 1.00000
  In1 In 0.86803 0.50000 0.36803 1.00000
  In2 In 0.19375 0.00000 0.19375 1.00000
  Rh1 Rh 0.18430 0.80483 0.37947 1.00000
  Rh2 Rh 0.57464 0.19517 0.37947 1.00000
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