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Nd8GaCu4

Alexandria ALEX

Alex-ID: agm097706027 · Space group: P1 (#1)

Basic Information

Formula
Nd8GaCu4
Alex-ID
agm097706027
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
345.84
ų
Cell a
3.8567
Å
Cell b
9.0395
Å
Cell c
11.4426
Å
α angle
60.68
°
β angle
91.86
°
γ angle
85.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8GaCu4
Nd
8.00 · 61.5%
Ga
1.00 · 7.7%
Cu
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1037
eV/atom
Formation energy
-0.0827
eV/atom
Corrected total energy
-58.9232
eV
Raw total energy
-58.9232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1509_spg8

Decomposition

Nd5Ga3 Nd NdCu

Computed at

2025-06-21 06:15:49

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: agm097706027).

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 agm097706027
data_agm097706027
_cell_length_a     3.85669
_cell_length_b     9.03946
_cell_length_c     11.44257
_cell_angle_alpha  60.67860
_cell_angle_beta   91.85557
_cell_angle_gamma  85.85400
_cell_volume       345.84300
_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 0.63053 0.31325 0.11022 1.00000
  Nd2 Nd 0.62585 0.61511 0.23751 1.00000
  Nd3 Nd 0.58938 0.68330 0.53133 1.00000
  Nd4 Nd 0.83732 0.18384 0.68800 1.00000
  Nd5 Nd 0.06379 0.94590 0.23805 1.00000
  Nd6 Nd 0.32144 0.17198 0.42077 1.00000
  Nd7 Nd 0.08990 0.41727 0.82820 1.00000
  Nd8 Nd 0.52402 0.78167 0.83605 1.00000
  Ga1 Ga 0.52123 0.07289 0.97258 1.00000
  Cu1 Cu 0.04756 0.88165 0.99610 1.00000
  Cu2 Cu 0.09972 0.57339 0.05507 1.00000
  Cu3 Cu 0.15987 0.47270 0.48149 1.00000
  Cu4 Cu 0.98938 0.88703 0.60462 1.00000
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