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NdGaCuNi3

Alexandria ALEX

Alex-ID: agm005044729 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
NdGaCuNi3
Alex-ID
agm005044729
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
192.89
ų
Cell a
5.4316
Å
Cell b
5.1225
Å
Cell c
7.3908
Å
α angle
110.28
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdGaCuNi3
Nd
2.00 · 16.7%
Ga
2.00 · 16.7%
Cu
2.00 · 16.7%
Ni
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2670
eV/atom
Formation energy
-0.1226
eV/atom
Corrected total energy
-60.0982
eV
Raw total energy
-60.0982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
8.3838
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_394_spg63

Decomposition

NdCu4Ni NdGa2Ni NdGaNi4 Cu

Computed at

2022-07-25 21:17:56.693777

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: agm005044729).

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 agm005044729
data_agm005044729
_cell_length_a     5.43155
_cell_length_b     5.12254
_cell_length_c     7.39080
_cell_angle_alpha  110.27634
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       192.89391
_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 0.75000 0.31073 0.62146 1.00000
  Nd2 Nd 0.25000 0.68927 0.37854 1.00000
  Ga1 Ga 0.25000 0.38791 0.77581 1.00000
  Ga2 Ga 0.75000 0.61209 0.22419 1.00000
  Cu1 Cu 0.25000 0.88836 0.77672 1.00000
  Cu2 Cu 0.75000 0.11164 0.22328 1.00000
  Ni1 Ni 0.25000 0.12074 0.24149 1.00000
  Ni2 Ni 0.00000 0.25234 0.00000 1.00000
  Ni3 Ni 0.50000 0.74766 1.00000 1.00000
  Ni4 Ni 0.50000 0.25234 0.00000 1.00000
  Ni5 Ni 0.00000 0.74766 1.00000 1.00000
  Ni6 Ni 0.75000 0.87926 0.75851 1.00000
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