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MgNiRh

Alexandria ALEX

Alex-ID: agm005698429 · Space group: Imma (#74)

Basic Information

Formula
MgNiRh
Alex-ID
agm005698429
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
88.41
ų
Cell a
4.9937
Å
Cell b
4.9937
Å
Cell c
4.9937
Å
α angle
90.85
°
β angle
116.86
°
γ angle
122.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgNiRh
Mg
2.00 · 33.3%
Ni
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0416
eV/atom
Formation energy
-0.2724
eV/atom
Corrected total energy
-31.0941
eV
Raw total energy
-31.0941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8324
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Ni MgRh

Computed at

2023-06-17 19:43:19.458106

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: agm005698429).

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 agm005698429
data_agm005698429
_cell_length_a     4.99367
_cell_length_b     4.99367
_cell_length_c     4.99367
_cell_angle_alpha  90.85132
_cell_angle_beta   116.86455
_cell_angle_gamma  122.22594
_cell_volume       88.40955
_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 0.25000 0.12376 0.87376 1.00000
  Mg2 Mg 0.75000 0.87624 0.12624 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000
  Rh2 Rh 0.00000 0.50000 0.00000 1.00000
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