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Nd2(NiPt)5

Alexandria ALEX

Alex-ID: agm005656640 · Space group: Pmmm (#47)

Basic Information

Formula
Nd2(NiPt)5
Alex-ID
agm005656640
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
199.68
ų
Cell a
4.2289
Å
Cell b
5.1352
Å
Cell c
9.1948
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2(NiPt)5
Nd
2.00 · 16.7%
Ni
5.00 · 41.7%
Pt
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0523
eV/atom
Formation energy
-0.5251
eV/atom
Corrected total energy
-75.2060
eV
Raw total energy
-75.2060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
11.9122
Total magnetisation
1.8553
μB

Additional Information

Prototype ID

A2B5C5_54_spg47

Decomposition

NdNi3Pt2 NdNi2Pt3

Computed at

2023-06-19 04:26:01.706100

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: agm005656640).

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 agm005656640
data_agm005656640
_cell_length_a     4.22888
_cell_length_b     5.13520
_cell_length_c     9.19483
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       199.67613
_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 0.50000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.74815 0.25656 1.00000
  Ni3 Ni 0.50000 0.25185 0.74344 1.00000
  Ni4 Ni 0.50000 0.25185 0.25656 1.00000
  Ni5 Ni 0.50000 0.74815 0.74344 1.00000
  Pt1 Pt 0.00000 0.50000 0.33413 1.00000
  Pt2 Pt 0.00000 0.00000 0.81994 1.00000
  Pt3 Pt 0.00000 0.00000 0.18006 1.00000
  Pt4 Pt 0.00000 0.50000 0.66587 1.00000
  Pt5 Pt 0.50000 0.00000 0.00000 1.00000
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