Navigation

HEAS Data Platform · Materials Science Database

Nd2Ga3Cu2

Alexandria ALEX

Alex-ID: agm003310344 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Ga3Cu2
Alex-ID
agm003310344
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
138.98
ų
Cell a
4.3671
Å
Cell b
5.6499
Å
Cell c
6.5818
Å
α angle
110.11
°
β angle
90.00
°
γ angle
112.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Ga3Cu2
Nd
2.00 · 28.6%
Ga
3.00 · 42.9%
Cu
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0755
eV/atom
Formation energy
-0.4131
eV/atom
Corrected total energy
-29.8446
eV
Raw total energy
-29.8446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7905
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

NdGaCu NdCu5 NdGa2

Computed at

2022-01-23 07:54:53.770372

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: agm003310344).

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 agm003310344
data_agm003310344
_cell_length_a     4.36711
_cell_length_b     5.64988
_cell_length_c     6.58177
_cell_angle_alpha  110.10794
_cell_angle_beta   90.00000
_cell_angle_gamma  112.73550
_cell_volume       138.98352
_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 0.84664 0.69328 0.22366 1.00000
  Nd2 Nd 0.15336 0.30672 0.77634 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.60138 0.20276 0.42782 1.00000
  Ga3 Ga 0.39862 0.79724 0.57218 1.00000
  Cu1 Cu 0.85225 0.70450 0.73555 1.00000
  Cu2 Cu 0.14775 0.29550 0.26445 1.00000
Get direct link