Navigation

HEAS Data Platform · Materials Science Database

Pr3(AlGe)4

Alexandria ALEX

Alex-ID: agm002196205 · Space group: C2/m (#12)

Basic Information

Formula
Pr3(AlGe)4
Alex-ID
agm002196205
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.25
ų
Cell a
4.2588
Å
Cell b
4.2462
Å
Cell c
13.6567
Å
α angle
99.07
°
β angle
94.03
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(AlGe)4
Pr
3.00 · 27.3%
Ge
4.00 · 36.4%
Al
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0691
eV/atom
Formation energy
-0.5079
eV/atom
Corrected total energy
-53.3907
eV
Raw total energy
-53.3907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7278
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

Pr(AlGe)2 PrAlGe

Computed at

2018-07-14 08:40:11

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: agm002196205).

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 agm002196205
data_agm002196205
_cell_length_a     4.25879
_cell_length_b     4.24620
_cell_length_c     13.65672
_cell_angle_alpha  99.07081
_cell_angle_beta   94.02946
_cell_angle_gamma  90.08780
_cell_volume       243.25268
_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 0.93715 0.35915 0.71882 1.00000
  Pr2 Pr 0.06284 0.64082 0.28118 1.00000
  Pr3 Pr 0.99999 0.99998 1.00000 1.00000
  Ge1 Ge 0.46416 0.45323 0.90617 1.00000
  Ge2 Ge 0.53582 0.54673 0.09383 1.00000
  Ge3 Ge 0.38356 0.81387 0.62706 1.00000
  Ge4 Ge 0.61642 0.18609 0.37294 1.00000
  Al1 Al 0.47514 0.90566 0.81265 1.00000
  Al2 Al 0.19717 0.24920 0.49846 1.00000
  Al3 Al 0.80282 0.75078 0.50154 1.00000
  Al4 Al 0.52485 0.09430 0.18735 1.00000
Get direct link