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Mg5Ni4Rh

Alexandria ALEX

Alex-ID: agm006116685 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Mg5Ni4Rh
Alex-ID
agm006116685
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
143.69
ų
Cell a
3.1044
Å
Cell b
3.1044
Å
Cell c
14.9095
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5Ni4Rh
Mg
5.00 · 50.0%
Ni
4.00 · 40.0%
Rh
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0511
eV/atom
Formation energy
-0.2242
eV/atom
Corrected total energy
-40.7017
eV
Raw total energy
-40.7016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3768
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_447_spg47

Decomposition

Mg2Ni Mg5Rh2 MgNi2

Computed at

2023-10-11 09:51:02

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: agm006116685).

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 agm006116685
data_agm006116685
_cell_length_a     3.10441
_cell_length_b     3.10441
_cell_length_c     14.90950
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       143.68835
_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 0.50000 0.50000 0.10186 1.00000
  Mg2 Mg 0.50000 0.50000 0.30237 1.00000
  Mg3 Mg 0.50000 0.50000 0.50000 1.00000
  Mg4 Mg 0.50000 0.50000 0.69763 1.00000
  Mg5 Mg 0.50000 0.50000 0.89814 1.00000
  Ni1 Ni 0.00000 0.00000 0.20478 1.00000
  Ni2 Ni 0.00000 0.00000 0.40111 1.00000
  Ni3 Ni 0.00000 0.00000 0.59889 1.00000
  Ni4 Ni 0.00000 0.00000 0.79522 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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