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Nd4Cu2Pt5

Alexandria ALEX

Alex-ID: agm005657331 · Space group: P2/m (#10)

Basic Information

Formula
Nd4Cu2Pt5
Alex-ID
agm005657331
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
239.09
ų
Cell a
3.9461
Å
Cell b
7.2557
Å
Cell c
8.3517
Å
α angle
90.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Cu2Pt5
Nd
4.00 · 36.4%
Cu
2.00 · 18.2%
Pt
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0688
eV/atom
Formation energy
-0.8308
eV/atom
Corrected total energy
-66.9887
eV
Raw total energy
-66.9887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0268
eV
DOS at Fermi level
4.3359
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_25_spg10

Decomposition

NdCu3Pt2 Nd15Pt32 NdPt

Computed at

2023-06-21 12:29:10.142571

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: agm005657331).

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 agm005657331
data_agm005657331
_cell_length_a     3.94614
_cell_length_b     7.25571
_cell_length_c     8.35174
_cell_angle_alpha  90.94924
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       239.09478
_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 0.50000 0.73165 0.62076 1.00000
  Nd2 Nd 0.50000 0.22971 0.87704 1.00000
  Nd3 Nd 0.50000 0.26835 0.37924 1.00000
  Nd4 Nd 0.50000 0.77029 0.12296 1.00000
  Cu1 Cu 0.00000 0.07939 0.62570 1.00000
  Cu2 Cu 0.00000 0.92061 0.37430 1.00000
  Pt1 Pt 0.00000 0.56836 0.33933 1.00000
  Pt2 Pt 0.00000 0.13397 0.13352 1.00000
  Pt3 Pt 0.00000 0.50000 0.00000 1.00000
  Pt4 Pt 0.00000 0.86603 0.86648 1.00000
  Pt5 Pt 0.00000 0.43164 0.66067 1.00000
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