Navigation

HEAS Data Platform · Materials Science Database

Nd2Mg(Al4Ni)3

Alexandria ALEX

Alex-ID: agm004502209 · Space group: R-3m (#166)

Basic Information

Formula
Nd2Mg(Al4Ni)3
Alex-ID
agm004502209
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
375.87
ų
Cell a
7.8417
Å
Cell b
7.8417
Å
Cell c
7.8417
Å
α angle
64.67
°
β angle
64.67
°
γ angle
64.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Mg(Al4Ni)3
Nd
2.00 · 11.1%
Mg
1.00 · 5.6%
Al
12.00 · 66.7%
Ni
3.00 · 16.7%

Energy & Stability

Energy above hull
0.5052
eV/atom
Formation energy
0.0352
eV/atom
Corrected total energy
-72.8032
eV
Raw total energy
-72.8032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
11.9538
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_102_spg166

Decomposition

Mg17Al12 Nd4Al23Ni6 Mg

Computed at

2022-06-20 10:17:31.495807

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: agm004502209).

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 agm004502209
data_agm004502209
_cell_length_a     7.84169
_cell_length_b     7.84169
_cell_length_c     7.84169
_cell_angle_alpha  64.67423
_cell_angle_beta   64.67423
_cell_angle_gamma  64.67423
_cell_volume       375.87037
_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
  Nd1 Nd 0.58249 0.58249 0.58249 1.00000
  Nd2 Nd 0.41751 0.41751 0.41751 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.25689 0.25689 0.88229 1.00000
  Al2 Al 0.83972 0.83972 0.45502 1.00000
  Al3 Al 0.45502 0.83972 0.83972 1.00000
  Al4 Al 0.88229 0.25689 0.25689 1.00000
  Al5 Al 0.83972 0.45502 0.83972 1.00000
  Al6 Al 0.25689 0.88229 0.25689 1.00000
  Al7 Al 0.74311 0.74311 0.11771 1.00000
  Al8 Al 0.16028 0.16028 0.54498 1.00000
  Al9 Al 0.54498 0.16028 0.16028 1.00000
  Al10 Al 0.11771 0.74311 0.74311 1.00000
  Al11 Al 0.16028 0.54498 0.16028 1.00000
  Al12 Al 0.74311 0.11771 0.74311 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
Get direct link