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Nd2Pd12Pt5

Alexandria ALEX

Alex-ID: agm005676592 · Space group: R-3m (#166)

Basic Information

Formula
Nd2Pd12Pt5
Alex-ID
agm005676592
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
332.34
ų
Cell a
6.9838
Å
Cell b
6.9838
Å
Cell c
6.9838
Å
α angle
82.38
°
β angle
82.38
°
γ angle
82.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Pd12Pt5
Nd
2.00 · 10.5%
Pd
12.00 · 63.2%
Pt
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0566
eV/atom
Formation energy
-0.3361
eV/atom
Corrected total energy
-108.6847
eV
Raw total energy
-108.6847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
19.8239
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A2B5C12_273_spg166

Decomposition

Nd2(PdPt)5 Pd

Computed at

2023-06-26 02:36:52.635114

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: agm005676592).

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 agm005676592
data_agm005676592
_cell_length_a     6.98377
_cell_length_b     6.98377
_cell_length_c     6.98377
_cell_angle_alpha  82.38419
_cell_angle_beta   82.38420
_cell_angle_gamma  82.38419
_cell_volume       332.33782
_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 0.66913 0.66913 0.66913 1.00000
  Nd2 Nd 0.33087 0.33087 0.33087 1.00000
  Pd1 Pd 0.30001 0.69999 1.00000 1.00000
  Pd2 Pd 0.69999 1.00000 0.30001 1.00000
  Pd3 Pd 0.00000 0.30001 0.69999 1.00000
  Pd4 Pd 0.69999 0.30001 0.00000 1.00000
  Pd5 Pd 0.30001 0.00000 0.69999 1.00000
  Pd6 Pd 1.00000 0.69999 0.30001 1.00000
  Pd7 Pd 0.35037 0.35037 0.84301 1.00000
  Pd8 Pd 0.35037 0.84301 0.35037 1.00000
  Pd9 Pd 0.84301 0.35037 0.35037 1.00000
  Pd10 Pd 0.64963 0.15699 0.64963 1.00000
  Pd11 Pd 0.64963 0.64963 0.15699 1.00000
  Pd12 Pd 0.15699 0.64963 0.64963 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
  Pt3 Pt 0.50000 0.00000 0.00000 1.00000
  Pt4 Pt 0.89568 0.89568 0.89568 1.00000
  Pt5 Pt 0.10432 0.10432 0.10432 1.00000
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