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Mg5Rh2

Alexandria ALEX

Alex-ID: agm003237807 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Mg5Rh2
Alex-ID
agm003237807
Elements
2
Sites
28
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
516.96
ų
Cell a
8.6257
Å
Cell b
8.6256
Å
Cell c
8.0239
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5Rh2
Mg
20.00 · 71.4%
Rh
8.00 · 28.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3932
eV/atom
Corrected total energy
-101.7135
eV
Raw total energy
-101.7135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.9983
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_25_spg194

Decomposition

Mg5Rh2

Computed at

2021-12-22 02:55:42.851032

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: agm003237807).

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 agm003237807
data_agm003237807
_cell_length_a     8.62566
_cell_length_b     8.62563
_cell_length_c     8.02388
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00842
_cell_volume       516.96491
_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 0.00000 0.00000 0.50000 1.00000
  Mg3 Mg 0.91953 0.45978 0.25000 1.00000
  Mg4 Mg 0.54024 0.45977 0.25000 1.00000
  Mg5 Mg 0.54022 0.08047 0.25000 1.00000
  Mg6 Mg 0.08047 0.54022 0.75000 1.00000
  Mg7 Mg 0.45976 0.54023 0.75000 1.00000
  Mg8 Mg 0.45978 0.91953 0.75000 1.00000
  Mg9 Mg 0.38268 0.19133 0.93584 1.00000
  Mg10 Mg 0.80865 0.19135 0.93585 1.00000
  Mg11 Mg 0.80866 0.61731 0.93584 1.00000
  Mg12 Mg 0.61732 0.80867 0.43584 1.00000
  Mg13 Mg 0.19135 0.80865 0.43585 1.00000
  Mg14 Mg 0.19134 0.38269 0.43584 1.00000
  Mg15 Mg 0.19135 0.80865 0.06415 1.00000
  Mg16 Mg 0.61732 0.80867 0.06416 1.00000
  Mg17 Mg 0.19134 0.38269 0.06416 1.00000
  Mg18 Mg 0.80865 0.19135 0.56415 1.00000
  Mg19 Mg 0.38268 0.19133 0.56416 1.00000
  Mg20 Mg 0.80866 0.61731 0.56416 1.00000
  Rh1 Rh 0.66668 0.33331 0.75000 1.00000
  Rh2 Rh 0.33332 0.66669 0.25000 1.00000
  Rh3 Rh 0.24461 0.12230 0.25000 1.00000
  Rh4 Rh 0.87770 0.12231 0.25000 1.00000
  Rh5 Rh 0.87770 0.75539 0.25000 1.00000
  Rh6 Rh 0.75539 0.87770 0.75000 1.00000
  Rh7 Rh 0.12230 0.87769 0.75000 1.00000
  Rh8 Rh 0.12230 0.24461 0.75000 1.00000
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