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Nd2Al2Pt3

Alexandria ALEX

Alex-ID: agm010089730 · Space group: Cmcm (#63)

Basic Information

Formula
Nd2Al2Pt3
Alex-ID
agm010089730
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
291.50
ų
Cell a
9.7416
Å
Cell b
9.7416
Å
Cell c
7.2942
Å
α angle
90.00
°
β angle
90.00
°
γ angle
155.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Al2Pt3
Nd
4.00 · 28.6%
Al
4.00 · 28.6%
Pt
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0389
eV/atom
Formation energy
-1.0680
eV/atom
Corrected total energy
-85.5516
eV
Raw total energy
-85.5516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0535
eV
DOS at Fermi level
9.6134
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_44_spg63

Decomposition

Nd(AlPt)2 NdPt

Computed at

2024-05-10 22:29:04.425320

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: agm010089730).

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 agm010089730
data_agm010089730
_cell_length_a     9.74156
_cell_length_b     9.74156
_cell_length_c     7.29418
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  155.09465
_cell_volume       291.50100
_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 0.14715 0.85285 0.75000 1.00000
  Nd2 Nd 0.85285 0.14715 0.25000 1.00000
  Nd3 Nd 0.93920 0.06080 0.75000 1.00000
  Nd4 Nd 0.06080 0.93920 0.25000 1.00000
  Al1 Al 0.69634 0.30366 0.44346 1.00000
  Al2 Al 0.30366 0.69634 0.55654 1.00000
  Al3 Al 0.30366 0.69634 0.94346 1.00000
  Al4 Al 0.69634 0.30366 0.05654 1.00000
  Pt1 Pt 0.22609 0.77391 0.25000 1.00000
  Pt2 Pt 0.77391 0.22609 0.75000 1.00000
  Pt3 Pt 0.56766 0.43234 0.95085 1.00000
  Pt4 Pt 0.43234 0.56766 0.04915 1.00000
  Pt5 Pt 0.43234 0.56766 0.45085 1.00000
  Pt6 Pt 0.56766 0.43234 0.54915 1.00000
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