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Nd2Al5Pt4

Alexandria ALEX

Alex-ID: agm005665965 · Space group: Fmmm (#69)

Basic Information

Formula
Nd2Al5Pt4
Alex-ID
agm005665965
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
210.84
ų
Cell a
5.5402
Å
Cell b
5.5255
Å
Cell c
8.4284
Å
α angle
80.52
°
β angle
70.81
°
γ angle
59.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Al5Pt4
Nd
2.00 · 18.2%
Al
5.00 · 45.5%
Pt
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0680
eV/atom
Formation energy
-0.9936
eV/atom
Corrected total energy
-63.5540
eV
Raw total energy
-63.5540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7144
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

Nd(AlPt)2 NdAl5Pt3 Nd3(AlPt)4

Computed at

2023-06-21 09:42:02.793984

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: agm005665965).

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 agm005665965
data_agm005665965
_cell_length_a     5.54020
_cell_length_b     5.52548
_cell_length_c     8.42838
_cell_angle_alpha  80.51614
_cell_angle_beta   70.81232
_cell_angle_gamma  59.91179
_cell_volume       210.84395
_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 0.86931 0.00000 0.26139 1.00000
  Nd2 Nd 0.13069 1.00000 0.73861 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Al3 Al 0.50000 0.50000 0.00000 1.00000
  Al4 Al 0.25000 0.50000 0.50000 1.00000
  Al5 Al 0.75000 0.50000 0.50000 1.00000
  Pt1 Pt 0.47442 0.31353 0.73763 1.00000
  Pt2 Pt 0.52558 0.68647 0.26237 1.00000
  Pt3 Pt 0.21205 0.31353 0.26237 1.00000
  Pt4 Pt 0.78795 0.68647 0.73763 1.00000
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