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Nd(GaNi)3

Alexandria ALEX

Alex-ID: agm005404238 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Nd(GaNi)3
Alex-ID
agm005404238
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
268.58
ų
Cell a
6.4519
Å
Cell b
6.4519
Å
Cell c
6.4519
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(GaNi)3
Ni
6.00 · 42.9%
Nd
2.00 · 14.3%
Ga
6.00 · 42.9%

Energy & Stability

Energy above hull
0.4100
eV/atom
Formation energy
-0.1144
eV/atom
Corrected total energy
-64.0254
eV
Raw total energy
-64.0254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
11.2471
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Nd2Ga5Ni3 Ga9Ni13 NdGa2Ni3

Computed at

2022-10-05 16:06:28

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: agm005404238).

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 agm005404238
data_agm005404238
_cell_length_a     6.45192
_cell_length_b     6.45192
_cell_length_c     6.45192
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       268.57528
_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
  Ni1 Ni 0.25000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.25000 1.00000
  Ni3 Ni 0.50000 0.75000 0.00000 1.00000
  Ni4 Ni 0.75000 0.00000 0.50000 1.00000
  Ni5 Ni 0.00000 0.50000 0.75000 1.00000
  Ni6 Ni 0.50000 0.25000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.25000 0.50000 1.00000
  Ga2 Ga 0.00000 0.75000 0.50000 1.00000
  Ga3 Ga 0.50000 0.00000 0.75000 1.00000
  Ga4 Ga 0.75000 0.50000 0.00000 1.00000
  Ga5 Ga 0.50000 0.00000 0.25000 1.00000
  Ga6 Ga 0.25000 0.50000 0.00000 1.00000
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