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NdY(GaNi2)2

Alexandria ALEX

Alex-ID: agm043976479 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
NdY(GaNi2)2
Alex-ID
agm043976479
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
138.90
ų
Cell a
9.5788
Å
Cell b
9.5788
Å
Cell c
9.5788
Å
α angle
25.08
°
β angle
25.08
°
γ angle
25.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdY(GaNi2)2
Nd
1.00 · 12.5%
Y
1.00 · 12.5%
Ga
2.00 · 25.0%
Ni
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-0.5222
eV/atom
Corrected total energy
-44.6072
eV
Raw total energy
-44.6072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2429
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_349_spg166

Decomposition

NdGaNi2 Y3(GaNi3)2 NdGa2Ni YGaNi4

Computed at

2025-01-18 14:57:43

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: agm043976479).

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 agm043976479
data_agm043976479
_cell_length_a     9.57885
_cell_length_b     9.57885
_cell_length_c     9.57885
_cell_angle_alpha  25.07610
_cell_angle_beta   25.07610
_cell_angle_gamma  25.07610
_cell_volume       138.90230
_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 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.25288 0.25288 0.25288 1.00000
  Ga2 Ga 0.74712 0.74712 0.74712 1.00000
  Ni1 Ni 0.60213 0.60213 0.60213 1.00000
  Ni2 Ni 0.09876 0.09876 0.09876 1.00000
  Ni3 Ni 0.90124 0.90124 0.90124 1.00000
  Ni4 Ni 0.39787 0.39787 0.39787 1.00000
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