Navigation

HEAS Data Platform · Materials Science Database

Pr4Si2Ge5

Alexandria ALEX

Alex-ID: agm003366321 · Space group: P2/m (#10)

Basic Information

Formula
Pr4Si2Ge5
Alex-ID
agm003366321
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
254.13
ų
Cell a
4.3809
Å
Cell b
7.0574
Å
Cell c
8.2220
Å
α angle
91.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Si2Ge5
Pr
4.00 · 36.4%
Si
2.00 · 18.2%
Ge
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-0.7038
eV/atom
Corrected total energy
-60.8103
eV
Raw total energy
-60.8103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
3.5013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_25_spg10

Decomposition

Pr4Si7 Pr4Ge7

Computed at

2022-02-05 15:03:32.298405

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: agm003366321).

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 agm003366321
data_agm003366321
_cell_length_a     4.38090
_cell_length_b     7.05740
_cell_length_c     8.22199
_cell_angle_alpha  91.36274
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       254.13374
_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 0.50000 0.75238 0.61662 1.00000
  Pr2 Pr 0.50000 0.23084 0.86886 1.00000
  Pr3 Pr 0.50000 0.24762 0.38338 1.00000
  Pr4 Pr 0.50000 0.76916 0.13114 1.00000
  Si1 Si 0.00000 0.08760 0.62510 1.00000
  Si2 Si 0.00000 0.91240 0.37490 1.00000
  Ge1 Ge 0.00000 0.56005 0.34571 1.00000
  Ge2 Ge 0.00000 0.12105 0.12496 1.00000
  Ge3 Ge 0.00000 0.50000 0.00000 1.00000
  Ge4 Ge 0.00000 0.87895 0.87504 1.00000
  Ge5 Ge 0.00000 0.43995 0.65429 1.00000
Get direct link