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Nd3In2Cu

Alexandria ALEX

Alex-ID: agm044007296 · Space group: P4/mmm (#123)

Basic Information

Formula
Nd3In2Cu
Alex-ID
agm044007296
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
162.97
ų
Cell a
3.6423
Å
Cell b
3.6423
Å
Cell c
12.2847
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3In2Cu
Nd
3.00 · 50.0%
In
2.00 · 33.3%
Cu
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-0.3499
eV/atom
Corrected total energy
-26.1160
eV
Raw total energy
-26.1160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0431
eV
DOS at Fermi level
5.1191
Total magnetisation
0.0038
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

NdIn NdCu

Computed at

2025-04-13 15:48:41

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: agm044007296).

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 agm044007296
data_agm044007296
_cell_length_a     3.64229
_cell_length_b     3.64229
_cell_length_c     12.28465
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       162.97165
_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
  Nd2 Nd 0.00000 0.00000 0.64471 1.00000
  Nd3 Nd 0.00000 0.00000 0.35529 1.00000
  In1 In 0.50000 0.50000 0.82121 1.00000
  In2 In 0.50000 0.50000 0.17879 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
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