Navigation

HEAS Data Platform · Materials Science Database

Nd16Mg3AlNi4

Alexandria ALEX

Alex-ID: agm020744950 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Nd16Mg3AlNi4
Alex-ID
agm020744950
Elements
4
Sites
24
Space group
R3m (#160)
Crystal system
trigonal
Volume
684.46
ų
Cell a
9.8896
Å
Cell b
9.8896
Å
Cell c
9.8896
Å
α angle
60.03
°
β angle
60.03
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd16Mg3AlNi4
Nd
16.00 · 66.7%
Mg
3.00 · 12.5%
Al
1.00 · 4.2%
Ni
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-0.1771
eV/atom
Corrected total energy
-112.2733
eV
Raw total energy
-112.2733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.3828
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4D16_19_spg160

Decomposition

Nd4MgNi Nd3Al4Ni3 Nd23Mg4Ni7 Nd

Computed at

2024-11-10 09:32:16.357924

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: agm020744950).

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 agm020744950
data_agm020744950
_cell_length_a     9.88960
_cell_length_b     9.88960
_cell_length_c     9.88960
_cell_angle_alpha  60.03346
_cell_angle_beta   60.03346
_cell_angle_gamma  60.03346
_cell_volume       684.46289
_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 0.43602 0.06761 0.43602 1.00000
  Nd2 Nd 0.43602 0.43602 0.06761 1.00000
  Nd3 Nd 0.06761 0.43602 0.43602 1.00000
  Nd4 Nd 0.06384 0.43752 0.06384 1.00000
  Nd5 Nd 0.06384 0.06384 0.43752 1.00000
  Nd6 Nd 0.43752 0.06384 0.06384 1.00000
  Nd7 Nd 0.81098 0.18957 0.81098 1.00000
  Nd8 Nd 0.81098 0.81098 0.18957 1.00000
  Nd9 Nd 0.18957 0.81098 0.81098 1.00000
  Nd10 Nd 0.19391 0.80595 0.19391 1.00000
  Nd11 Nd 0.19391 0.19391 0.80595 1.00000
  Nd12 Nd 0.80595 0.19391 0.19391 1.00000
  Nd13 Nd 0.65381 0.65381 0.65381 1.00000
  Nd14 Nd 0.04101 0.65174 0.65174 1.00000
  Nd15 Nd 0.65174 0.65174 0.04101 1.00000
  Nd16 Nd 0.65174 0.04101 0.65174 1.00000
  Mg1 Mg 0.73107 0.42074 0.42074 1.00000
  Mg2 Mg 0.42074 0.42074 0.73107 1.00000
  Mg3 Mg 0.42074 0.73107 0.42074 1.00000
  Al1 Al 0.41915 0.41915 0.41915 1.00000
  Ni1 Ni 0.85768 0.85768 0.85768 1.00000
  Ni2 Ni 0.42687 0.85767 0.85767 1.00000
  Ni3 Ni 0.85767 0.85767 0.42687 1.00000
  Ni4 Ni 0.85767 0.42687 0.85767 1.00000
Get direct link