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Pr2Nd2Pt3

Alexandria ALEX

Alex-ID: agm003304585 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Nd2Pt3
Alex-ID
agm003304585
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
214.01
ų
Cell a
4.2843
Å
Cell b
7.2371
Å
Cell c
7.3650
Å
α angle
100.59
°
β angle
89.99
°
γ angle
107.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd2Pt3
Pr
2.00 · 28.6%
Nd
2.00 · 28.6%
Pt
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0884
eV/atom
Formation energy
-0.8909
eV/atom
Corrected total energy
-43.6128
eV
Raw total energy
-43.6128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
5.1495
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_29_spg12

Decomposition

Pr7Pt3 NdPt PrPt

Computed at

2022-02-03 20:55:05.841671

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: agm003304585).

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 agm003304585
data_agm003304585
_cell_length_a     4.28432
_cell_length_b     7.23713
_cell_length_c     7.36496
_cell_angle_alpha  100.59212
_cell_angle_beta   89.98508
_cell_angle_gamma  107.24912
_cell_volume       214.01438
_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
  Pr1 Pr 0.62673 0.25332 0.89054 1.00000
  Pr2 Pr 0.37327 0.74668 0.10946 1.00000
  Nd1 Nd 0.86310 0.72512 0.64029 1.00000
  Nd2 Nd 0.13690 0.27488 0.35971 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.75650 0.51357 0.25693 1.00000
  Pt3 Pt 0.24350 0.48643 0.74307 1.00000
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