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Pr2Ge3Pt2

Alexandria ALEX

Alex-ID: agm005553239 · Space group: Cmcm (#63)

Basic Information

Formula
Pr2Ge3Pt2
Alex-ID
agm005553239
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
291.49
ų
Cell a
4.3644
Å
Cell b
7.1635
Å
Cell c
9.5753
Å
α angle
90.00
°
β angle
103.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Ge3Pt2
Pr
4.00 · 28.6%
Ge
6.00 · 42.9%
Pt
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0886
eV/atom
Formation energy
-0.8714
eV/atom
Corrected total energy
-83.3921
eV
Raw total energy
-83.3921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0977
eV
DOS at Fermi level
5.0910
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_508_spg63

Decomposition

PrGe2Pt PrGePt

Computed at

2023-06-07 00:47:18.447801

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: agm005553239).

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 agm005553239
data_agm005553239
_cell_length_a     4.36444
_cell_length_b     7.16353
_cell_length_c     9.57530
_cell_angle_alpha  90.00000
_cell_angle_beta   103.17351
_cell_angle_gamma  90.00000
_cell_volume       291.49169
_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 0.15516 0.25000 0.31032 1.00000
  Pr2 Pr 0.84484 0.75000 0.68968 1.00000
  Pr3 Pr 0.94512 0.25000 0.89025 1.00000
  Pr4 Pr 0.05488 0.75000 0.10975 1.00000
  Ge1 Ge 0.22422 0.75000 0.44845 1.00000
  Ge2 Ge 0.77578 0.25000 0.55155 1.00000
  Ge3 Ge 0.56255 0.43414 0.12509 1.00000
  Ge4 Ge 0.43745 0.56586 0.87491 1.00000
  Ge5 Ge 0.43745 0.93414 0.87491 1.00000
  Ge6 Ge 0.56255 0.06586 0.12509 1.00000
  Pt1 Pt 0.69442 0.95137 0.38883 1.00000
  Pt2 Pt 0.30558 0.04863 0.61117 1.00000
  Pt3 Pt 0.30558 0.45137 0.61117 1.00000
  Pt4 Pt 0.69442 0.54863 0.38883 1.00000
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