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NdInCuPt3

Alexandria ALEX

Alex-ID: agm005043005 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
NdInCuPt3
Alex-ID
agm005043005
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
271.57
ų
Cell a
5.6908
Å
Cell b
5.5775
Å
Cell c
8.9991
Å
α angle
108.05
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdInCuPt3
Nd
2.00 · 16.7%
In
2.00 · 16.7%
Cu
2.00 · 16.7%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3821
eV/atom
Formation energy
-0.3012
eV/atom
Corrected total energy
-63.5470
eV
Raw total energy
-63.5470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
5.7979
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_370_spg63

Decomposition

InPt Nd2InCu2Pt5

Computed at

2022-07-05 17:46:19.658145

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: agm005043005).

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 agm005043005
data_agm005043005
_cell_length_a     5.69080
_cell_length_b     5.57751
_cell_length_c     8.99906
_cell_angle_alpha  108.05285
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       271.57302
_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 0.75000 0.30543 0.61087 1.00000
  Nd2 Nd 0.25000 0.69457 0.38913 1.00000
  In1 In 0.25000 0.39851 0.79703 1.00000
  In2 In 0.75000 0.60149 0.20297 1.00000
  Cu1 Cu 0.25000 0.10022 0.20044 1.00000
  Cu2 Cu 0.75000 0.89978 0.79956 1.00000
  Pt1 Pt 0.25000 0.24418 0.48837 1.00000
  Pt2 Pt 0.00000 0.23892 0.00000 1.00000
  Pt3 Pt 0.50000 0.76108 1.00000 1.00000
  Pt4 Pt 0.50000 0.23892 0.00000 1.00000
  Pt5 Pt 0.00000 0.76108 1.00000 1.00000
  Pt6 Pt 0.75000 0.75582 0.51163 1.00000
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