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Nd(GaCu2)4

Alexandria ALEX

Alex-ID: agm003671982 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd(GaCu2)4
Alex-ID
agm003671982
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
189.87
ų
Cell a
5.0391
Å
Cell b
6.6353
Å
Cell c
6.6353
Å
α angle
81.71
°
β angle
67.68
°
γ angle
67.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(GaCu2)4
Nd
1.00 · 7.7%
Ga
4.00 · 30.8%
Cu
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0902
eV/atom
Formation energy
-0.1287
eV/atom
Corrected total energy
-51.8421
eV
Raw total energy
-51.8421
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5695
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

NdGa3Cu Nd(GaCu)6 Cu

Computed at

2022-04-28 17:32:38.208479

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: agm003671982).

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 agm003671982
data_agm003671982
_cell_length_a     5.03914
_cell_length_b     6.63530
_cell_length_c     6.63530
_cell_angle_alpha  81.70969
_cell_angle_beta   67.68353
_cell_angle_gamma  67.68353
_cell_volume       189.86937
_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 0.00000 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.50000 1.00000
  Ga3 Ga 0.00000 0.50000 0.00000 1.00000
  Ga4 Ga 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 1.00000 0.35594 0.64406 1.00000
  Cu2 Cu 0.00000 0.64406 0.35594 1.00000
  Cu3 Cu 0.35594 0.64406 0.64406 1.00000
  Cu4 Cu 0.64406 0.35594 0.35594 1.00000
  Cu5 Cu 0.50000 0.77880 0.22120 1.00000
  Cu6 Cu 0.50000 0.22120 0.77880 1.00000
  Cu7 Cu 0.27880 0.22120 0.22120 1.00000
  Cu8 Cu 0.72120 0.77880 0.77880 1.00000
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