Navigation

HEAS Data Platform · Materials Science Database

PrGePb

Alexandria ALEX

Alex-ID: agm005679706 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
PrGePb
Alex-ID
agm005679706
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
165.55
ų
Cell a
4.0151
Å
Cell b
4.3861
Å
Cell c
9.6528
Å
α angle
103.13
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrGePb
Pr
2.00 · 33.3%
Ge
2.00 · 33.3%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0513
eV/atom
Formation energy
-0.5488
eV/atom
Corrected total energy
-29.5118
eV
Raw total energy
-29.5118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
3.4373
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_56_spg63

Decomposition

Pr3Ge5 Pr2Ge2Pb PrPb3

Computed at

2023-06-17 12:05:10.119376

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: agm005679706).

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 agm005679706
data_agm005679706
_cell_length_a     4.01512
_cell_length_b     4.38612
_cell_length_c     9.65284
_cell_angle_alpha  103.13188
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       165.54880
_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 0.25000 0.90898 0.81796 1.00000
  Pr2 Pr 0.75000 0.09102 0.18204 1.00000
  Ge1 Ge 0.25000 0.54404 0.08808 1.00000
  Ge2 Ge 0.75000 0.45596 0.91192 1.00000
  Pb1 Pb 0.75000 0.28902 0.57804 1.00000
  Pb2 Pb 0.25000 0.71098 0.42196 1.00000
Get direct link