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NdGa2CuNi5

Alexandria ALEX

Alex-ID: agm005170778 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
NdGa2CuNi5
Alex-ID
agm005170778
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
138.58
ų
Cell a
4.5000
Å
Cell b
4.5000
Å
Cell c
6.8433
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdGa2CuNi5
Nd
1.00 · 11.1%
Ga
2.00 · 22.2%
Cu
1.00 · 11.1%
Ni
5.00 · 55.6%

Energy & Stability

Energy above hull
0.4694
eV/atom
Formation energy
0.0755
eV/atom
Corrected total energy
-43.2306
eV
Raw total energy
-43.2306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
5.4359
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_196_spg123

Decomposition

NdGa4Ni9 NdGa2Ni3 NdGaNi4 Cu

Computed at

2023-01-25 18:26:10.503582

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: agm005170778).

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 agm005170778
data_agm005170778
_cell_length_a     4.50004
_cell_length_b     4.50004
_cell_length_c     6.84331
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       138.57977
_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 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.50000 0.50000 0.17265 1.00000
  Ga2 Ga 0.50000 0.50000 0.82735 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.50000 0.19986 1.00000
  Ni2 Ni 0.50000 0.00000 0.19986 1.00000
  Ni3 Ni 0.00000 0.50000 0.80014 1.00000
  Ni4 Ni 0.50000 0.00000 0.80014 1.00000
  Ni5 Ni 0.50000 0.50000 0.50000 1.00000
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