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NdAl3Pt2

Alexandria ALEX

Alex-ID: agm005812366 · Space group: C2/m (#12)

Basic Information

Formula
NdAl3Pt2
Alex-ID
agm005812366
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.98
ų
Cell a
4.2113
Å
Cell b
8.5917
Å
Cell c
10.1179
Å
α angle
107.22
°
β angle
90.00
°
γ angle
104.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdAl3Pt2
Nd
3.00 · 16.7%
Al
9.00 · 50.0%
Pt
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
-1.0098
eV/atom
Corrected total energy
-102.7310
eV
Raw total energy
-102.7310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0610
eV
DOS at Fermi level
8.6471
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_326_spg12

Decomposition

NdAl5Pt3 NdAlPt

Computed at

2023-08-07 03:29:03.075811

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: agm005812366).

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 agm005812366
data_agm005812366
_cell_length_a     4.21135
_cell_length_b     8.59165
_cell_length_c     10.11792
_cell_angle_alpha  107.21549
_cell_angle_beta   90.00000
_cell_angle_gamma  104.18679
_cell_volume       337.98302
_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 0.15682 0.31363 0.70587 1.00000
  Nd2 Nd 0.84318 0.68637 0.29413 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.04314 0.08628 0.35614 1.00000
  Al2 Al 0.95686 0.91372 0.64386 1.00000
  Al3 Al 0.21495 0.42989 0.39101 1.00000
  Al4 Al 0.78505 0.57011 0.60899 1.00000
  Al5 Al 0.63013 0.26026 0.20148 1.00000
  Al6 Al 0.36987 0.73974 0.79852 1.00000
  Al7 Al 0.50000 0.00000 0.50000 1.00000
  Al8 Al 0.32652 0.65303 0.03603 1.00000
  Al9 Al 0.67348 0.34697 0.96397 1.00000
  Pt1 Pt 0.19711 0.39422 0.12764 1.00000
  Pt2 Pt 0.80289 0.60578 0.87236 1.00000
  Pt3 Pt 0.47540 0.95081 0.22162 1.00000
  Pt4 Pt 0.52460 0.04919 0.77838 1.00000
  Pt5 Pt 0.36028 0.72056 0.54925 1.00000
  Pt6 Pt 0.63972 0.27944 0.45075 1.00000
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