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HEAS Data Platform · Materials Science Database

Mg8NiRh7

Alexandria ALEX

Alex-ID: agm063864147 · Space group: Pm-3m (#221)

Alexandria Database API

Basic Information

Formula
Mg8NiRh7
Alex-ID
agm063864147
Elements
3
Sites
16
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
242.23
ų
Cell a
6.2337
Å
Cell b
6.2337
Å
Cell c
6.2337
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg8NiRh7
Mg
8.00 · 50.0%
Ni
1.00 · 6.3%
Rh
7.00 · 43.8%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-0.4407
eV/atom
Corrected total energy
-77.0520
eV
Raw total energy
-77.0520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6888
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C8_17_spg123

Decomposition

Mg6NiRh5 MgRh

Computed at

2025-01-18 12:35:19

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: agm063864147).

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 agm063864147
data_agm063864147
_cell_length_a     6.23365
_cell_length_b     6.23365
_cell_length_c     6.23365
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       242.22989
_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 0.74989 0.74989 0.25011 1.00000
  Mg2 Mg 0.74989 0.74989 0.74989 1.00000
  Mg3 Mg 0.74989 0.25011 0.74989 1.00000
  Mg4 Mg 0.25011 0.74989 0.74989 1.00000
  Mg5 Mg 0.74989 0.25011 0.25011 1.00000
  Mg6 Mg 0.25011 0.74989 0.25011 1.00000
  Mg7 Mg 0.25011 0.25011 0.25011 1.00000
  Mg8 Mg 0.25011 0.25011 0.74989 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.00000 0.50000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.50000 1.00000
  Rh3 Rh 0.50000 0.50000 0.00000 1.00000
  Rh4 Rh 0.00000 0.00000 0.00000 1.00000
  Rh5 Rh 0.00000 0.00000 0.50000 1.00000
  Rh6 Rh 0.50000 0.00000 0.50000 1.00000
  Rh7 Rh 0.50000 0.00000 0.00000 1.00000
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