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Nd3Al8Pt3

Alexandria ALEX

Alex-ID: agm005685935 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Al8Pt3
Alex-ID
agm005685935
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
270.71
ų
Cell a
4.4893
Å
Cell b
8.3109
Å
Cell c
8.3757
Å
α angle
66.16
°
β angle
74.46
°
γ angle
74.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Al8Pt3
Nd
3.00 · 21.4%
Al
8.00 · 57.1%
Pt
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0514
eV/atom
Formation energy
-0.8158
eV/atom
Corrected total energy
-73.9674
eV
Raw total energy
-73.9674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9648
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

NdAl2Pt Nd4(Al8Pt3)3 NdAl2

Computed at

2023-06-29 09:20:09.177697

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: agm005685935).

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 agm005685935
data_agm005685935
_cell_length_a     4.48929
_cell_length_b     8.31094
_cell_length_c     8.37570
_cell_angle_alpha  66.16224
_cell_angle_beta   74.45501
_cell_angle_gamma  74.33077
_cell_volume       270.70523
_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 0.28662 0.72834 0.69842 1.00000
  Nd2 Nd 0.71338 0.27166 0.30158 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.13126 0.15895 0.57853 1.00000
  Al2 Al 0.86874 0.84105 0.42147 1.00000
  Al3 Al 0.84671 0.43913 0.86745 1.00000
  Al4 Al 0.15329 0.56087 0.13255 1.00000
  Al5 Al 0.50715 0.66141 0.32430 1.00000
  Al6 Al 0.49285 0.33859 0.67570 1.00000
  Al7 Al 0.34881 0.01926 0.28312 1.00000
  Al8 Al 0.65119 0.98074 0.71688 1.00000
  Pt1 Pt 0.00000 0.50000 0.50000 1.00000
  Pt2 Pt 0.64990 0.70227 0.99793 1.00000
  Pt3 Pt 0.35010 0.29773 0.00207 1.00000
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