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Nd3Sc(GaNi2)4

Alexandria ALEX

Alex-ID: agm050222279 · Space group: R-3m (#166)

Basic Information

Formula
Nd3Sc(GaNi2)4
Alex-ID
agm050222279
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
272.56
ų
Cell a
18.3690
Å
Cell b
18.3690
Å
Cell c
18.3690
Å
α angle
12.99
°
β angle
12.99
°
γ angle
12.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Sc(GaNi2)4
Nd
3.00 · 18.8%
Sc
1.00 · 6.3%
Ga
4.00 · 25.0%
Ni
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
-0.5110
eV/atom
Corrected total energy
-87.2129
eV
Raw total energy
-87.2129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9700
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_18_spg12

Decomposition

NdGaNi2 NdGa2Ni ScNi2 NdGaNi4

Computed at

2025-02-04 07:01:59

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: agm050222279).

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 agm050222279
data_agm050222279
_cell_length_a     18.36900
_cell_length_b     18.36900
_cell_length_c     18.36900
_cell_angle_alpha  12.99459
_cell_angle_beta   12.99459
_cell_angle_gamma  12.99459
_cell_volume       272.56198
_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 0.25389 0.25389 0.25389 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Nd3 Nd 0.74611 0.74611 0.74611 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.87700 0.87700 0.87700 1.00000
  Ga2 Ga 0.12300 0.12300 0.12300 1.00000
  Ga3 Ga 0.36820 0.36820 0.36820 1.00000
  Ga4 Ga 0.63180 0.63180 0.63180 1.00000
  Ni1 Ni 0.20150 0.20150 0.20150 1.00000
  Ni2 Ni 0.44771 0.44771 0.44771 1.00000
  Ni3 Ni 0.69286 0.69286 0.69286 1.00000
  Ni4 Ni 0.95402 0.95402 0.95402 1.00000
  Ni5 Ni 0.79850 0.79850 0.79850 1.00000
  Ni6 Ni 0.04598 0.04598 0.04598 1.00000
  Ni7 Ni 0.30714 0.30714 0.30714 1.00000
  Ni8 Ni 0.55229 0.55229 0.55229 1.00000
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