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PrPu2ZnPt4

Alexandria ALEX

Alex-ID: agm026041272 · Space group: Fmm2 (#42)

Basic Information

Formula
PrPu2ZnPt4
Alex-ID
agm026041272
Elements
4
Sites
8
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
175.57
ų
Cell a
6.9543
Å
Cell b
5.7006
Å
Cell c
6.6126
Å
α angle
68.31
°
β angle
49.61
°
γ angle
62.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrPu2ZnPt4
Pr
1.00 · 12.5%
Pu
2.00 · 25.0%
Zn
1.00 · 12.5%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1480
eV/atom
Formation energy
-0.7067
eV/atom
Corrected total energy
-64.7314
eV
Raw total energy
-64.7314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
20.4026
Total magnetisation
10.3812
μB

Additional Information

Prototype ID

ABC2D4_212_spg8

Decomposition

Pu2ZnPt3 PrPt

Computed at

2024-09-13 12:42:10.890091

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: agm026041272).

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 agm026041272
data_agm026041272
_cell_length_a     6.95426
_cell_length_b     5.70058
_cell_length_c     6.61260
_cell_angle_alpha  68.31174
_cell_angle_beta   49.61385
_cell_angle_gamma  62.07441
_cell_volume       175.57066
_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 0.07899 0.07899 0.92101 1.00000
  Pu1 Pu 0.35676 0.35676 0.14324 1.00000
  Pu2 Pu 0.85676 0.85676 0.64324 1.00000
  Zn1 Zn 0.44759 0.44759 0.55241 1.00000
  Pt1 Pt 0.95746 0.58902 0.04254 1.00000
  Pt2 Pt 0.58902 0.95746 0.41098 1.00000
  Pt3 Pt 0.40315 0.81294 0.18706 1.00000
  Pt4 Pt 0.81294 0.40315 0.59685 1.00000
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