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Mg3Rh2

Alexandria ALEX

Alex-ID: agm005506889 · Space group: Fdd2 (#43)

Basic Information

Formula
Mg3Rh2
Alex-ID
agm005506889
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
163.37
ų
Cell a
8.1488
Å
Cell b
7.1749
Å
Cell c
5.3528
Å
α angle
79.70
°
β angle
60.03
°
γ angle
40.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Rh2
Mg
6.00 · 60.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1370
eV/atom
Formation energy
-0.3199
eV/atom
Corrected total energy
-42.1727
eV
Raw total energy
-42.1727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0348
eV
DOS at Fermi level
4.9798
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Mg2Rh Mg7Rh5

Computed at

2023-03-20 07:18:09.659663

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: agm005506889).

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 agm005506889
data_agm005506889
_cell_length_a     8.14884
_cell_length_b     7.17490
_cell_length_c     5.35277
_cell_angle_alpha  79.70477
_cell_angle_beta   60.03211
_cell_angle_gamma  40.26313
_cell_volume       163.36828
_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 0.73719 0.47578 0.35321 1.00000
  Mg2 Mg 0.43382 0.35321 0.47578 1.00000
  Mg3 Mg 0.77422 0.51281 0.81618 1.00000
  Mg4 Mg 0.89679 0.81618 0.51281 1.00000
  Mg5 Mg 0.08500 0.91500 0.91500 1.00000
  Mg6 Mg 0.33500 0.16500 0.16500 1.00000
  Rh1 Rh 0.19953 0.90223 0.35378 1.00000
  Rh2 Rh 0.54446 0.35378 0.90223 1.00000
  Rh3 Rh 0.34777 0.05047 0.70554 1.00000
  Rh4 Rh 0.89622 0.70554 0.05047 1.00000
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