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Pr3(Nd2Pt)2

Alexandria ALEX

Alex-ID: agm005651655 · Space group: P-1 (#2)

Basic Information

Formula
Pr3(Nd2Pt)2
Alex-ID
agm005651655
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
276.63
ų
Cell a
6.2436
Å
Cell b
7.4225
Å
Cell c
7.7674
Å
α angle
78.50
°
β angle
83.88
°
γ angle
51.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(Nd2Pt)2
Pr
3.00 · 33.3%
Nd
4.00 · 44.4%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1029
eV/atom
Formation energy
-0.4353
eV/atom
Corrected total energy
-49.5352
eV
Raw total energy
-49.5352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_882_spg2

Decomposition

Pr7Pt3 Nd7Pt3 Pr

Computed at

2023-06-28 00:17:41.901810

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: agm005651655).

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 agm005651655
data_agm005651655
_cell_length_a     6.24360
_cell_length_b     7.42251
_cell_length_c     7.76739
_cell_angle_alpha  78.50125
_cell_angle_beta   83.87959
_cell_angle_gamma  51.66678
_cell_volume       276.62809
_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 0.37655 0.57860 0.70417 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.62345 0.42140 0.29583 1.00000
  Nd1 Nd 0.28750 0.25581 0.09665 1.00000
  Nd2 Nd 0.71250 0.74419 0.90335 1.00000
  Nd3 Nd 0.18666 0.20682 0.60850 1.00000
  Nd4 Nd 0.81334 0.79318 0.39150 1.00000
  Pt1 Pt 0.22310 0.92862 0.35297 1.00000
  Pt2 Pt 0.77690 0.07138 0.64703 1.00000
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