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Nd6Y8Pt

Alexandria ALEX

Alex-ID: agm071589613 · Space group: R-3 (#148)

Basic Information

Formula
Nd6Y8Pt
Alex-ID
agm071589613
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
498.13
ų
Cell a
8.2606
Å
Cell b
8.2606
Å
Cell c
8.2606
Å
α angle
72.40
°
β angle
72.40
°
γ angle
72.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Y8Pt
Nd
6.00 · 40.0%
Y
8.00 · 53.3%
Pt
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0671
eV/atom
Formation energy
-0.1246
eV/atom
Corrected total energy
-88.2961
eV
Raw total energy
-88.2961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.9082
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB6C8_62_spg148

Decomposition

NdY2 Y3Pt Nd

Computed at

2024-10-08 12:16:58.506127

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: agm071589613).

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 agm071589613
data_agm071589613
_cell_length_a     8.26061
_cell_length_b     8.26061
_cell_length_c     8.26061
_cell_angle_alpha  72.39654
_cell_angle_beta   72.39654
_cell_angle_gamma  72.39654
_cell_volume       498.13154
_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 0.18050 0.60823 0.45937 1.00000
  Nd2 Nd 0.45937 0.18050 0.60823 1.00000
  Nd3 Nd 0.60823 0.45937 0.18050 1.00000
  Nd4 Nd 0.81950 0.39177 0.54063 1.00000
  Nd5 Nd 0.54063 0.81950 0.39177 1.00000
  Nd6 Nd 0.39177 0.54063 0.81950 1.00000
  Y1 Y 0.24897 0.24897 0.24897 1.00000
  Y2 Y 0.75103 0.75103 0.75103 1.00000
  Y3 Y 0.88536 0.04264 0.33989 1.00000
  Y4 Y 0.33989 0.88536 0.04264 1.00000
  Y5 Y 0.04264 0.33989 0.88536 1.00000
  Y6 Y 0.11464 0.95736 0.66011 1.00000
  Y7 Y 0.66011 0.11464 0.95736 1.00000
  Y8 Y 0.95736 0.66011 0.11464 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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