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MgRh2

Alexandria ALEX

Alex-ID: agm005508835 · Space group: Pa-3 (#205)

Basic Information

Formula
MgRh2
Alex-ID
agm005508835
Elements
2
Sites
12
Space group
Pa-3 (#205)
Crystal system
cubic
Volume
211.05
ų
Cell a
5.9538
Å
Cell b
5.9538
Å
Cell c
5.9538
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgRh2
Mg
4.00 · 33.3%
Rh
8.00 · 66.7%

Energy & Stability

Energy above hull
1.0057
eV/atom
Formation energy
0.6706
eV/atom
Corrected total energy
-57.1433
eV
Raw total energy
-57.1433
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
18.5926
Total magnetisation
5.3857
μB

Additional Information

Prototype ID

AB2_21_spg205

Decomposition

MgRh3 MgRh

Computed at

2023-04-18 08:42:36

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: agm005508835).

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 agm005508835
data_agm005508835
_cell_length_a     5.95378
_cell_length_b     5.95378
_cell_length_c     5.95378
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       211.04663
_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 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Mg3 Mg 0.50000 0.00000 0.50000 1.00000
  Mg4 Mg 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.62110 0.62110 0.37890 1.00000
  Rh2 Rh 0.37890 0.37890 0.62110 1.00000
  Rh3 Rh 0.12110 0.87890 0.62110 1.00000
  Rh4 Rh 0.87890 0.12110 0.37890 1.00000
  Rh5 Rh 0.37890 0.12110 0.12110 1.00000
  Rh6 Rh 0.62110 0.87890 0.87890 1.00000
  Rh7 Rh 0.87890 0.37890 0.87890 1.00000
  Rh8 Rh 0.12110 0.62110 0.12110 1.00000
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