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Pr2AlGePb

Alexandria ALEX

Alex-ID: agm005000798 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Pr2AlGePb
Alex-ID
agm005000798
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
288.33
ų
Cell a
4.4306
Å
Cell b
7.2666
Å
Cell c
9.2297
Å
α angle
104.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2AlGePb
Pr
4.00 · 40.0%
Al
2.00 · 20.0%
Ge
2.00 · 20.0%
Pb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1487
eV/atom
Formation energy
-0.5163
eV/atom
Corrected total energy
-48.4407
eV
Raw total energy
-48.4407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
3.9304
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1570_spg11

Decomposition

Pr3(AlGe)2 Pr3Pb4 PrAlGe

Computed at

2022-07-03 21:17:19.299005

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: agm005000798).

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 agm005000798
data_agm005000798
_cell_length_a     4.43059
_cell_length_b     7.26660
_cell_length_c     9.22969
_cell_angle_alpha  103.99802
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       288.32818
_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 0.75000 0.78950 0.58742 1.00000
  Pr2 Pr 0.75000 0.74372 0.01076 1.00000
  Pr3 Pr 0.25000 0.21050 0.41258 1.00000
  Pr4 Pr 0.25000 0.25628 0.98924 1.00000
  Al1 Al 0.25000 0.52622 0.73494 1.00000
  Al2 Al 0.75000 0.47378 0.26506 1.00000
  Ge1 Ge 0.25000 0.86556 0.82145 1.00000
  Ge2 Ge 0.75000 0.13444 0.17855 1.00000
  Pb1 Pb 0.25000 0.71453 0.29688 1.00000
  Pb2 Pb 0.75000 0.28547 0.70312 1.00000
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