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NdAl(GaCu2)2

Alexandria ALEX

Alex-ID: agm004797883 · Space group: R-3m (#166)

Basic Information

Formula
NdAl(GaCu2)2
Alex-ID
agm004797883
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
130.35
ų
Cell a
4.1873
Å
Cell b
4.1873
Å
Cell c
8.9184
Å
α angle
76.42
°
β angle
76.42
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdAl(GaCu2)2
Nd
1.00 · 12.5%
Al
1.00 · 12.5%
Ga
2.00 · 25.0%
Cu
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1147
eV/atom
Formation energy
-0.2308
eV/atom
Corrected total energy
-33.0630
eV
Raw total energy
-33.0630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9924
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

NdAl4Cu9 Nd2Ga5Cu3 Nd2Al11Cu15 Cu

Computed at

2022-07-17 22:02:52.702009

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: agm004797883).

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 agm004797883
data_agm004797883
_cell_length_a     4.18725
_cell_length_b     4.18725
_cell_length_c     8.91842
_cell_angle_alpha  76.42293
_cell_angle_beta   76.42293
_cell_angle_gamma  60.00000
_cell_volume       130.34819
_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
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.75361 0.75361 0.73916 1.00000
  Ga2 Ga 0.24639 0.24639 0.26084 1.00000
  Cu1 Cu 0.40591 0.40591 0.78228 1.00000
  Cu2 Cu 0.86678 0.86678 0.39967 1.00000
  Cu3 Cu 0.13322 0.13322 0.60033 1.00000
  Cu4 Cu 0.59409 0.59409 0.21772 1.00000
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