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Nd2AlPt6

Alexandria ALEX

Alex-ID: agm005752092 · Space group: C2/m (#12)

Basic Information

Formula
Nd2AlPt6
Alex-ID
agm005752092
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
171.17
ų
Cell a
5.6985
Å
Cell b
5.6760
Å
Cell c
6.3093
Å
α angle
77.83
°
β angle
90.00
°
γ angle
120.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2AlPt6
Nd
2.00 · 22.2%
Al
1.00 · 11.1%
Pt
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9940
eV/atom
Corrected total energy
-58.7643
eV
Raw total energy
-58.7643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2678
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_724_spg12

Decomposition

Nd2AlPt6

Computed at

2023-07-06 10:39:27.532975

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: agm005752092).

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 agm005752092
data_agm005752092
_cell_length_a     5.69850
_cell_length_b     5.67602
_cell_length_c     6.30928
_cell_angle_alpha  77.82895
_cell_angle_beta   90.00000
_cell_angle_gamma  120.13111
_cell_volume       171.17365
_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 0.64425 0.28849 0.14475 1.00000
  Nd2 Nd 0.35575 0.71151 0.85525 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.87679 0.26807 0.68975 1.00000
  Pt2 Pt 0.88049 0.76098 0.69107 1.00000
  Pt3 Pt 0.39129 0.26807 0.68975 1.00000
  Pt4 Pt 0.12321 0.73193 0.31025 1.00000
  Pt5 Pt 0.11951 0.23902 0.30893 1.00000
  Pt6 Pt 0.60871 0.73193 0.31025 1.00000
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