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Pr2GePPt6

Alexandria ALEX

Alex-ID: agm017642702 · Space group: I4mm (#107)

Basic Information

Formula
Pr2GePPt6
Alex-ID
agm017642702
Elements
4
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
189.49
ų
Cell a
6.9281
Å
Cell b
6.9281
Å
Cell c
6.9281
Å
α angle
130.19
°
β angle
130.19
°
γ angle
73.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2GePPt6
Pr
2.00 · 20.0%
Ge
1.00 · 10.0%
P
1.00 · 10.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9462
eV/atom
Corrected total energy
-65.2933
eV
Raw total energy
-65.2933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5993
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_17_spg2

Decomposition

PrGePt3 PrPPt3

Computed at

2024-12-11 22:11:18

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: agm017642702).

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 agm017642702
data_agm017642702
_cell_length_a     6.92814
_cell_length_b     6.92814
_cell_length_c     6.92814
_cell_angle_alpha  130.19153
_cell_angle_beta   130.19153
_cell_angle_gamma  73.10076
_cell_volume       189.48810
_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 0.79032 0.29032 0.50000 1.00000
  Pr2 Pr 0.29032 0.79032 0.50000 1.00000
  Ge1 Ge 0.42361 0.42361 1.00000 1.00000
  P1 P 0.91875 0.91875 0.00000 1.00000
  Pt1 Pt 0.28337 0.79440 0.00000 1.00000
  Pt2 Pt 0.21089 0.21089 0.00000 1.00000
  Pt3 Pt 0.79440 0.28337 0.00000 1.00000
  Pt4 Pt 0.79440 0.79440 0.51103 1.00000
  Pt5 Pt 0.71129 0.71129 0.00000 1.00000
  Pt6 Pt 0.28337 0.28337 0.48897 1.00000
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