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Pr(Ge2Pt3)2

Alexandria ALEX

Alex-ID: agm003661209 · Space group: I-42m (#121)

Basic Information

Formula
Pr(Ge2Pt3)2
Alex-ID
agm003661209
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
208.94
ų
Cell a
6.5882
Å
Cell b
6.5882
Å
Cell c
6.5882
Å
α angle
94.22
°
β angle
117.59
°
γ angle
117.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(Ge2Pt3)2
Pr
1.00 · 9.1%
Ge
4.00 · 36.4%
Pt
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1220
eV/atom
Formation energy
-0.5388
eV/atom
Corrected total energy
-65.7086
eV
Raw total energy
-65.7086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Pr2Ge4Pt7 Pr3Ge11Pt23 GePt

Computed at

2022-04-08 11:09:56.585264

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: agm003661209).

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 agm003661209
data_agm003661209
_cell_length_a     6.58816
_cell_length_b     6.58816
_cell_length_c     6.58816
_cell_angle_alpha  94.21897
_cell_angle_beta   117.59481
_cell_angle_gamma  117.59481
_cell_volume       208.93588
_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
  Ge1 Ge 0.00000 0.13582 0.54449 1.00000
  Ge2 Ge 0.59133 0.45551 0.45551 1.00000
  Ge3 Ge 0.00000 0.54449 0.13582 1.00000
  Ge4 Ge 0.40867 0.86418 0.86418 1.00000
  Pt1 Pt 0.00000 0.77825 0.46597 1.00000
  Pt2 Pt 0.00000 0.46597 0.77825 1.00000
  Pt3 Pt 0.68772 0.22175 0.22175 1.00000
  Pt4 Pt 0.50000 0.00000 0.50000 1.00000
  Pt5 Pt 0.31228 0.53403 0.53403 1.00000
  Pt6 Pt 0.50000 0.50000 0.00000 1.00000
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