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Pr5Nd3Pt

Alexandria ALEX

Alex-ID: agm072802274 · Space group: P1 (#1)

Basic Information

Formula
Pr5Nd3Pt
Alex-ID
agm072802274
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
300.33
ų
Cell a
6.7203
Å
Cell b
6.7233
Å
Cell c
6.7430
Å
α angle
95.23
°
β angle
84.49
°
γ angle
84.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Nd3Pt
Pr
5.00 · 55.6%
Nd
3.00 · 33.3%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0558
eV/atom
Formation energy
-0.2142
eV/atom
Corrected total energy
-46.2526
eV
Raw total energy
-46.2526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
10.8240
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1080_spg1

Decomposition

PrNd2 Nd7Pt3 Pr

Computed at

2024-09-24 19:33:26.291023

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: agm072802274).

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 agm072802274
data_agm072802274
_cell_length_a     6.72026
_cell_length_b     6.72330
_cell_length_c     6.74299
_cell_angle_alpha  95.23246
_cell_angle_beta   84.49326
_cell_angle_gamma  84.53875
_cell_volume       300.33006
_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 0.65532 0.68808 0.49500 1.00000
  Pr2 Pr 0.97807 0.27025 0.23225 1.00000
  Pr3 Pr 0.08667 0.58192 0.80471 1.00000
  Pr4 Pr 0.89910 0.08983 0.72986 1.00000
  Pr5 Pr 0.15922 0.76770 0.31050 1.00000
  Nd1 Nd 0.57850 0.50865 0.99222 1.00000
  Nd2 Nd 0.39723 0.01134 0.91162 1.00000
  Nd3 Nd 0.47112 0.19433 0.41651 1.00000
  Pt1 Pt 0.77317 0.88918 0.11193 1.00000
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