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Pr(GaPt5)2

Alexandria ALEX

Alex-ID: agm003385901 · Space group: Fmmm (#69)

Basic Information

Formula
Pr(GaPt5)2
Alex-ID
agm003385901
Elements
3
Sites
13
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
220.52
ų
Cell a
5.4035
Å
Cell b
6.9151
Å
Cell c
6.9574
Å
α angle
81.27
°
β angle
67.15
°
γ angle
67.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(GaPt5)2
Pr
1.00 · 7.7%
Ga
2.00 · 15.4%
Pt
10.00 · 76.9%

Energy & Stability

Energy above hull
0.1373
eV/atom
Formation energy
-0.4308
eV/atom
Corrected total energy
-77.3236
eV
Raw total energy
-77.3236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5588
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C10_0_spg69

Decomposition

GaPt2 PrPt5 GaPt3

Computed at

2022-02-12 11:20:48.865632

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: agm003385901).

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 agm003385901
data_agm003385901
_cell_length_a     5.40354
_cell_length_b     6.91508
_cell_length_c     6.95735
_cell_angle_alpha  81.27313
_cell_angle_beta   67.14919
_cell_angle_gamma  67.00150
_cell_volume       220.52343
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.50000 0.00000 1.00000
  Ga2 Ga 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.34224 0.64839 0.66714 1.00000
  Pt2 Pt 0.65776 0.35161 0.33286 1.00000
  Pt3 Pt 0.99063 0.35161 0.66714 1.00000
  Pt4 Pt 0.00937 0.64839 0.33286 1.00000
  Pt5 Pt 0.00000 0.00000 0.50000 1.00000
  Pt6 Pt 0.50000 0.00000 0.50000 1.00000
  Pt7 Pt 0.27954 0.22651 0.21442 1.00000
  Pt8 Pt 0.72046 0.77349 0.78558 1.00000
  Pt9 Pt 0.50604 0.77349 0.21442 1.00000
  Pt10 Pt 0.49396 0.22651 0.78558 1.00000
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