Navigation

HEAS Data Platform · Materials Science Database

Mg5FeRh6

Alexandria ALEX

Alex-ID: agm064798486 · Space group: Cmmm (#65)

Basic Information

Formula
Mg5FeRh6
Alex-ID
agm064798486
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
177.68
ų
Cell a
6.9219
Å
Cell b
6.9219
Å
Cell c
6.1892
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5FeRh6
Mg
5.00 · 41.7%
Fe
1.00 · 8.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4282
eV/atom
Corrected total energy
-65.6825
eV
Raw total energy
-65.6825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
6.5947
Total magnetisation
4.1320
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Mg5FeRh6

Computed at

2024-09-30 12:21:05.467161

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: agm064798486).

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 agm064798486
data_agm064798486
_cell_length_a     6.92186
_cell_length_b     6.92186
_cell_length_c     6.18915
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.18821
_cell_volume       177.68059
_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 0.83296 0.16704 0.50000 1.00000
  Mg2 Mg 0.16859 0.83141 0.00000 1.00000
  Mg3 Mg 0.50000 0.50000 0.50000 1.00000
  Mg4 Mg 0.83141 0.16859 0.00000 1.00000
  Mg5 Mg 0.16704 0.83296 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.66207 0.33793 0.24445 1.00000
  Rh2 Rh 0.66207 0.33793 0.75555 1.00000
  Rh3 Rh 0.00000 0.00000 0.76165 1.00000
  Rh4 Rh 0.00000 0.00000 0.23835 1.00000
  Rh5 Rh 0.33793 0.66207 0.24445 1.00000
  Rh6 Rh 0.33793 0.66207 0.75555 1.00000
Get direct link