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PrNd2Pt

Alexandria ALEX

Alex-ID: agm005690951 · Space group: Pnma (#62)

Basic Information

Formula
PrNd2Pt
Alex-ID
agm005690951
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
492.19
ų
Cell a
6.6959
Å
Cell b
7.2912
Å
Cell c
10.0813
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd2Pt
Pr
4.00 · 25.0%
Nd
8.00 · 50.0%
Pt
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-0.6019
eV/atom
Corrected total energy
-91.2978
eV
Raw total energy
-91.2978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
15.8074
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6950_spg62

Decomposition

Pr7Pt3 Nd7Pt3 Pr

Computed at

2023-07-13 08:24:06.168359

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: agm005690951).

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 agm005690951
data_agm005690951
_cell_length_a     6.69595
_cell_length_b     7.29123
_cell_length_c     10.08130
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       492.18623
_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 0.64027 0.52650 0.25000 1.00000
  Pr2 Pr 0.85973 0.02650 0.25000 1.00000
  Pr3 Pr 0.35973 0.47350 0.75000 1.00000
  Pr4 Pr 0.14027 0.97350 0.75000 1.00000
  Nd1 Nd 0.17198 0.67812 0.06214 1.00000
  Nd2 Nd 0.32802 0.17812 0.43786 1.00000
  Nd3 Nd 0.82802 0.32188 0.56214 1.00000
  Nd4 Nd 0.67198 0.82188 0.93786 1.00000
  Nd5 Nd 0.82802 0.32188 0.93786 1.00000
  Nd6 Nd 0.67198 0.82188 0.56214 1.00000
  Nd7 Nd 0.17198 0.67812 0.43786 1.00000
  Nd8 Nd 0.32802 0.17812 0.06214 1.00000
  Pt1 Pt 0.06817 0.38331 0.25000 1.00000
  Pt2 Pt 0.43183 0.88331 0.25000 1.00000
  Pt3 Pt 0.93183 0.61669 0.75000 1.00000
  Pt4 Pt 0.56817 0.11669 0.75000 1.00000
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