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HEAS Data Platform · Materials Science Database

Mg8NiRh2

Alexandria ALEX

Alex-ID: agm003530486 · Space group: C2/m (#12)

Basic Information

Formula
Mg8NiRh2
Alex-ID
agm003530486
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
200.49
ų
Cell a
4.4842
Å
Cell b
6.1482
Å
Cell c
8.0237
Å
α angle
108.48
°
β angle
106.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg8NiRh2
Mg
8.00 · 72.7%
Ni
1.00 · 9.1%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
-0.2578
eV/atom
Corrected total energy
-36.0789
eV
Raw total energy
-36.0789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0223
eV
DOS at Fermi level
3.3022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

Mg3Rh Mg2Ni

Computed at

2022-03-15 21:22:57.084063

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: agm003530486).

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 agm003530486
data_agm003530486
_cell_length_a     4.48423
_cell_length_b     6.14821
_cell_length_c     8.02369
_cell_angle_alpha  108.47891
_cell_angle_beta   106.22662
_cell_angle_gamma  90.00000
_cell_volume       200.49463
_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 0.39387 0.55936 0.78774 1.00000
  Mg2 Mg 0.65925 0.93899 0.31849 1.00000
  Mg3 Mg 0.80414 0.72490 0.60828 1.00000
  Mg4 Mg 0.97897 0.22921 0.95795 1.00000
  Mg5 Mg 0.19586 0.27510 0.39172 1.00000
  Mg6 Mg 0.34075 0.06101 0.68151 1.00000
  Mg7 Mg 0.60613 0.44064 0.21226 1.00000
  Mg8 Mg 0.02103 0.77079 0.04205 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.81499 0.29973 0.62998 1.00000
  Rh2 Rh 0.18501 0.70027 0.37002 1.00000
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