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Mg3In3Rh2Au

Alexandria ALEX

Alex-ID: agm004504841 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Mg3In3Rh2Au
Alex-ID
agm004504841
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
167.23
ų
Cell a
3.2856
Å
Cell b
7.6662
Å
Cell c
7.6662
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3In3Rh2Au
Mg
3.00 · 33.3%
In
3.00 · 33.3%
Rh
2.00 · 22.2%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
-0.3876
eV/atom
Corrected total energy
-34.5616
eV
Raw total energy
-34.5616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6353
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_28_spg189

Decomposition

MgIn2Rh MgInRh MgAu

Computed at

2022-06-18 00:43:56.550484

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: agm004504841).

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 agm004504841
data_agm004504841
_cell_length_a     3.28559
_cell_length_b     7.66625
_cell_length_c     7.66625
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       167.22819
_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 0.71546 0.00000 1.00000
  Mg2 Mg 0.50000 0.00000 0.71546 1.00000
  Mg3 Mg 0.50000 0.28454 0.28454 1.00000
  In1 In 0.00000 0.61279 0.61279 1.00000
  In2 In 0.00000 0.00000 0.38721 1.00000
  In3 In 0.00000 0.38721 0.00000 1.00000
  Rh1 Rh 0.50000 0.66667 0.33333 1.00000
  Rh2 Rh 0.50000 0.33333 0.66667 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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