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Nd4InCu

Alexandria ALEX

Alex-ID: agm003741815 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Nd4InCu
Alex-ID
agm003741815
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
353.90
ų
Cell a
6.2170
Å
Cell b
9.2811
Å
Cell c
6.3685
Å
α angle
90.00
°
β angle
105.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4InCu
Nd
8.00 · 66.7%
In
2.00 · 16.7%
Cu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1940
eV/atom
Formation energy
-0.0320
eV/atom
Corrected total energy
-52.4224
eV
Raw total energy
-52.4224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
13.1344
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_1126_spg14

Decomposition

Nd3In NdCu

Computed at

2022-04-18 11:08:09.276415

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: agm003741815).

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 agm003741815
data_agm003741815
_cell_length_a     6.21697
_cell_length_b     9.28113
_cell_length_c     6.36850
_cell_angle_alpha  90.00000
_cell_angle_beta   105.61661
_cell_angle_gamma  90.00000
_cell_volume       353.90030
_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 0.05925 0.65382 0.11654 1.00000
  Nd2 Nd 0.44075 0.15382 0.88346 1.00000
  Nd3 Nd 0.37186 0.32685 0.40470 1.00000
  Nd4 Nd 0.12814 0.82685 0.59530 1.00000
  Nd5 Nd 0.94075 0.34618 0.88346 1.00000
  Nd6 Nd 0.55925 0.84618 0.11654 1.00000
  Nd7 Nd 0.62814 0.67315 0.59530 1.00000
  Nd8 Nd 0.87186 0.17315 0.40470 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.50000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
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