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Pr3(PtAu2)2

Alexandria ALEX

Alex-ID: agm005598547 · Space group: C2/m (#12)

Basic Information

Formula
Pr3(PtAu2)2
Alex-ID
agm005598547
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
212.17
ų
Cell a
4.2896
Å
Cell b
6.2781
Å
Cell c
8.7701
Å
α angle
76.30
°
β angle
75.84
°
γ angle
70.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(PtAu2)2
Pr
3.00 · 33.3%
Pt
2.00 · 22.2%
Au
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0193
eV/atom
Formation energy
-0.8268
eV/atom
Corrected total energy
-47.0781
eV
Raw total energy
-47.0781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4538
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_664_spg12

Decomposition

PrPtAu Pr3Pt2Au3 Pr14Au51

Computed at

2023-06-28 00:04:04.349470

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: agm005598547).

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 agm005598547
data_agm005598547
_cell_length_a     4.28957
_cell_length_b     6.27810
_cell_length_c     8.77010
_cell_angle_alpha  76.30139
_cell_angle_beta   75.84438
_cell_angle_gamma  70.02380
_cell_volume       212.16602
_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 0.31685 0.73697 0.62933 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.68315 0.26303 0.37067 1.00000
  Pt1 Pt 0.38989 0.95430 0.26591 1.00000
  Pt2 Pt 0.61011 0.04570 0.73409 1.00000
  Au1 Au 0.26411 0.38759 0.08419 1.00000
  Au2 Au 0.73589 0.61241 0.91581 1.00000
  Au3 Au 0.01058 0.33539 0.64344 1.00000
  Au4 Au 0.98942 0.66461 0.35656 1.00000
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