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Nd2Pt

Alexandria ALEX

Alex-ID: agm010212249 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Nd2Pt
Alex-ID
agm010212249
Elements
2
Sites
24
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
664.70
ų
Cell a
9.7960
Å
Cell b
9.7960
Å
Cell c
9.7960
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Pt
Nd
16.00 · 66.7%
Pt
8.00 · 33.3%

Energy & Stability

Energy above hull
0.0643
eV/atom
Formation energy
-0.7331
eV/atom
Corrected total energy
-142.6570
eV
Raw total energy
-142.6570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.1075
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_58_spg227

Decomposition

Nd5Pt3 Nd7Pt3

Computed at

2024-05-04 13:26:45.310970

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: agm010212249).

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 agm010212249
data_agm010212249
_cell_length_a     9.79598
_cell_length_b     9.79598
_cell_length_c     9.79598
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       664.70480
_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 0.12500 0.62500 0.12500 1.00000
  Nd2 Nd 0.12500 0.12500 0.62500 1.00000
  Nd3 Nd 0.12500 0.12500 0.12500 1.00000
  Nd4 Nd 0.62500 0.12500 0.12500 1.00000
  Nd5 Nd 0.93910 0.56090 0.56090 1.00000
  Nd6 Nd 0.93910 0.56090 0.93910 1.00000
  Nd7 Nd 0.93910 0.93910 0.56090 1.00000
  Nd8 Nd 0.56090 0.56090 0.93910 1.00000
  Nd9 Nd 0.56090 0.93910 0.56090 1.00000
  Nd10 Nd 0.56090 0.93910 0.93910 1.00000
  Nd11 Nd 0.31090 0.68910 0.68910 1.00000
  Nd12 Nd 0.31090 0.68910 0.31090 1.00000
  Nd13 Nd 0.31090 0.31090 0.68910 1.00000
  Nd14 Nd 0.68910 0.68910 0.31090 1.00000
  Nd15 Nd 0.68910 0.31090 0.68910 1.00000
  Nd16 Nd 0.68910 0.31090 0.31090 1.00000
  Pt1 Pt 0.94463 0.35179 0.35179 1.00000
  Pt2 Pt 0.35179 0.35179 0.35179 1.00000
  Pt3 Pt 0.35179 0.35179 0.94463 1.00000
  Pt4 Pt 0.35179 0.94463 0.35179 1.00000
  Pt5 Pt 0.30537 0.89821 0.89821 1.00000
  Pt6 Pt 0.89821 0.89821 0.89821 1.00000
  Pt7 Pt 0.89821 0.89821 0.30537 1.00000
  Pt8 Pt 0.89821 0.30537 0.89821 1.00000
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