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PrGe2(PtPb)2

Alexandria ALEX

Alex-ID: agm024536744 · Space group: R-3m (#166)

Basic Information

Formula
PrGe2(PtPb)2
Alex-ID
agm024536744
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
172.79
ų
Cell a
11.4117
Å
Cell b
11.4117
Å
Cell c
11.4117
Å
α angle
21.36
°
β angle
21.36
°
γ angle
21.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrGe2(PtPb)2
Pr
1.00 · 14.3%
Ge
2.00 · 28.6%
Pt
2.00 · 28.6%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0618
eV/atom
Formation energy
-0.5941
eV/atom
Corrected total energy
-37.7704
eV
Raw total energy
-37.7704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3082
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_476_spg12

Decomposition

Pb Pr(GePt)2

Computed at

2024-11-14 17:37:28.258779

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: agm024536744).

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 agm024536744
data_agm024536744
_cell_length_a     11.41173
_cell_length_b     11.41173
_cell_length_c     11.41173
_cell_angle_alpha  21.36490
_cell_angle_beta   21.36490
_cell_angle_gamma  21.36490
_cell_volume       172.79063
_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 0.72500 0.72500 0.72500 1.00000
  Ge2 Ge 0.27500 0.27500 0.27500 1.00000
  Pt1 Pt 0.59490 0.59490 0.59490 1.00000
  Pt2 Pt 0.40510 0.40510 0.40510 1.00000
  Pb1 Pb 0.12320 0.12320 0.12320 1.00000
  Pb2 Pb 0.87680 0.87680 0.87680 1.00000
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