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PrNd3Pt2

Alexandria ALEX

Alex-ID: agm005604864 · Space group: C2/c (#15)

Basic Information

Formula
PrNd3Pt2
Alex-ID
agm005604864
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
351.85
ų
Cell a
7.0068
Å
Cell b
7.4645
Å
Cell c
7.9927
Å
α angle
105.49
°
β angle
90.00
°
γ angle
117.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd3Pt2
Pr
2.00 · 16.7%
Nd
6.00 · 50.0%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0767
eV/atom
Formation energy
-0.7167
eV/atom
Corrected total energy
-71.1544
eV
Raw total energy
-71.1544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
14.0139
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C3_881_spg15

Decomposition

Nd5Pt3 Pr7Pt3 Nd7Pt3

Computed at

2023-08-24 10:33:05.805506

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: agm005604864).

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 agm005604864
data_agm005604864
_cell_length_a     7.00675
_cell_length_b     7.46453
_cell_length_c     7.99272
_cell_angle_alpha  105.48952
_cell_angle_beta   90.00000
_cell_angle_gamma  117.99120
_cell_volume       351.84705
_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 0.25236 1.00000 0.25000 1.00000
  Pr2 Pr 0.74764 0.00000 0.75000 1.00000
  Nd1 Nd 0.25822 1.00000 0.75000 1.00000
  Nd2 Nd 0.74178 0.00000 0.25000 1.00000
  Nd3 Nd 0.78433 0.56930 0.89247 1.00000
  Nd4 Nd 0.21504 0.43070 0.60753 1.00000
  Nd5 Nd 0.78496 0.56930 0.39247 1.00000
  Nd6 Nd 0.21567 0.43070 0.10753 1.00000
  Pt1 Pt 0.37744 0.75416 0.43842 1.00000
  Pt2 Pt 0.37673 0.75416 0.93842 1.00000
  Pt3 Pt 0.62327 0.24584 0.06158 1.00000
  Pt4 Pt 0.62256 0.24584 0.56158 1.00000
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