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MgRh2

Alexandria ALEX

Alex-ID: agm005462095 · Space group: C2/m (#12)

Basic Information

Formula
MgRh2
Alex-ID
agm005462095
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
89.73
ų
Cell a
5.3634
Å
Cell b
5.3634
Å
Cell c
6.3319
Å
α angle
74.84
°
β angle
74.84
°
γ angle
30.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgRh2
Mg
2.00 · 33.3%
Rh
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1401
eV/atom
Formation energy
-0.1951
eV/atom
Corrected total energy
-33.7654
eV
Raw total energy
-33.7654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0615
eV
DOS at Fermi level
7.8978
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2_3260_spg12

Decomposition

MgRh3 MgRh

Computed at

2023-03-21 12:33:47.284905

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: agm005462095).

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 agm005462095
data_agm005462095
_cell_length_a     5.36344
_cell_length_b     5.36344
_cell_length_c     6.33188
_cell_angle_alpha  74.84394
_cell_angle_beta   74.84394
_cell_angle_gamma  30.78565
_cell_volume       89.73418
_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 0.36107 0.36107 0.04063 1.00000
  Mg2 Mg 0.63893 0.63893 0.95937 1.00000
  Rh1 Rh 0.02210 0.02210 0.69911 1.00000
  Rh2 Rh 0.69299 0.69299 0.36809 1.00000
  Rh3 Rh 0.97790 0.97790 0.30089 1.00000
  Rh4 Rh 0.30701 0.30701 0.63191 1.00000
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