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Nd5(In2Cu)2

Alexandria ALEX

Alex-ID: agm012775673 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Nd5(In2Cu)2
Alex-ID
agm012775673
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
579.41
ų
Cell a
3.7864
Å
Cell b
8.2687
Å
Cell c
18.5065
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5(In2Cu)2
Nd
10.00 · 45.5%
In
8.00 · 36.4%
Cu
4.00 · 18.2%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-0.3852
eV/atom
Corrected total energy
-94.9961
eV
Raw total energy
-94.9961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.1380
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_1_spg55

Decomposition

Nd2InCu2 NdIn

Computed at

2024-11-09 21:16:16.597979

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: agm012775673).

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 agm012775673
data_agm012775673
_cell_length_a     3.78640
_cell_length_b     8.26871
_cell_length_c     18.50646
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       579.41175
_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 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.00000 1.00000
  Nd3 Nd 0.00000 0.76395 0.72115 1.00000
  Nd4 Nd 0.00000 0.23605 0.27885 1.00000
  Nd5 Nd 0.00000 0.26395 0.77885 1.00000
  Nd6 Nd 0.00000 0.73605 0.22115 1.00000
  Nd7 Nd 0.00000 0.87923 0.91875 1.00000
  Nd8 Nd 0.00000 0.12077 0.08125 1.00000
  Nd9 Nd 0.00000 0.37923 0.58125 1.00000
  Nd10 Nd 0.00000 0.62077 0.41875 1.00000
  In1 In 0.50000 0.79092 0.07222 1.00000
  In2 In 0.50000 0.20908 0.92778 1.00000
  In3 In 0.50000 0.29092 0.42778 1.00000
  In4 In 0.50000 0.70908 0.57222 1.00000
  In5 In 0.50000 0.92511 0.34888 1.00000
  In6 In 0.50000 0.07489 0.65112 1.00000
  In7 In 0.50000 0.42511 0.15112 1.00000
  In8 In 0.50000 0.57489 0.84888 1.00000
  Cu1 Cu 0.50000 0.98284 0.80314 1.00000
  Cu2 Cu 0.50000 0.01716 0.19686 1.00000
  Cu3 Cu 0.50000 0.48284 0.69686 1.00000
  Cu4 Cu 0.50000 0.51716 0.30314 1.00000
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