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Mg5MoRh6

Alexandria ALEX

Alex-ID: agm062437795 · Space group: Cmmm (#65)

Basic Information

Formula
Mg5MoRh6
Alex-ID
agm062437795
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
181.33
ų
Cell a
6.9846
Å
Cell b
6.9846
Å
Cell c
6.1812
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5MoRh6
Mg
5.00 · 41.7%
Mo
1.00 · 8.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4778
eV/atom
Corrected total energy
-68.6459
eV
Raw total energy
-68.6459
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
3.9827
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_89_spg12

Decomposition

Mg5MoRh6

Computed at

2024-11-07 22:09:56.810995

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: agm062437795).

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 agm062437795
data_agm062437795
_cell_length_a     6.98460
_cell_length_b     6.98460
_cell_length_c     6.18115
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.03329
_cell_volume       181.33440
_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 0.16758 0.83242 0.50000 1.00000
  Mg2 Mg 0.82900 0.17100 0.00000 1.00000
  Mg3 Mg 0.50000 0.50000 0.50000 1.00000
  Mg4 Mg 0.17100 0.82900 0.00000 1.00000
  Mg5 Mg 0.83242 0.16758 0.50000 1.00000
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.33963 0.66037 0.75304 1.00000
  Rh2 Rh 0.33963 0.66037 0.24696 1.00000
  Rh3 Rh 0.00000 0.00000 0.24054 1.00000
  Rh4 Rh 0.00000 0.00000 0.75946 1.00000
  Rh5 Rh 0.66037 0.33963 0.75304 1.00000
  Rh6 Rh 0.66037 0.33963 0.24696 1.00000
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