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Nd2Pt

Alexandria ALEX

Alex-ID: agm010200370 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Pt
Alex-ID
agm010200370
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
173.14
ų
Cell a
6.6916
Å
Cell b
6.6916
Å
Cell c
8.4132
Å
α angle
56.67
°
β angle
56.67
°
γ angle
34.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Pt
Nd
4.00 · 66.7%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
-0.7638
eV/atom
Corrected total energy
-35.8481
eV
Raw total energy
-35.8481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0500
eV
DOS at Fermi level
5.4903
Total magnetisation
0.0021
μB

Additional Information

Prototype ID

AB2_1035_spg2

Decomposition

Nd5Pt3 Nd7Pt3

Computed at

2024-03-07 05:38:29.101054

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: agm010200370).

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 agm010200370
data_agm010200370
_cell_length_a     6.69160
_cell_length_b     6.69160
_cell_length_c     8.41323
_cell_angle_alpha  56.66596
_cell_angle_beta   56.66596
_cell_angle_gamma  34.17295
_cell_volume       173.13932
_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 0.58739 0.58739 0.61469 1.00000
  Nd2 Nd 0.41261 0.41261 0.38531 1.00000
  Nd3 Nd 0.16566 0.16566 0.92574 1.00000
  Nd4 Nd 0.83434 0.83434 0.07426 1.00000
  Pt1 Pt 0.13268 0.13268 0.30921 1.00000
  Pt2 Pt 0.86732 0.86732 0.69079 1.00000
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