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Pr3Al3Ge

Alexandria ALEX

Alex-ID: agm005963264 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
Pr3Al3Ge
Alex-ID
agm005963264
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
182.86
ų
Cell a
4.2827
Å
Cell b
4.4324
Å
Cell c
10.1142
Å
α angle
102.66
°
β angle
102.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Al3Ge
Pr
3.00 · 42.9%
Al
3.00 · 42.9%
Ge
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0608
eV/atom
Formation energy
-0.5214
eV/atom
Corrected total energy
-33.8555
eV
Raw total energy
-33.8555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0225
eV
DOS at Fermi level
5.7950
Total magnetisation
0.1309
μB

Additional Information

Prototype ID

AB3C3_76_spg44

Decomposition

PrAl PrAl2 Pr4Ge3

Computed at

2023-08-04 15:18:46.801743

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: agm005963264).

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 agm005963264
data_agm005963264
_cell_length_a     4.28269
_cell_length_b     4.43239
_cell_length_c     10.11422
_cell_angle_alpha  102.65717
_cell_angle_beta   102.22294
_cell_angle_gamma  89.99999
_cell_volume       182.86466
_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 0.31636 0.81636 0.63271 1.00000
  Pr2 Pr 0.68603 0.18603 0.37206 1.00000
  Pr3 Pr 0.99780 0.99780 0.99560 1.00000
  Al1 Al 0.13887 0.63887 0.27774 1.00000
  Al2 Al 0.86036 0.36036 0.72072 1.00000
  Al3 Al 0.56524 0.56524 0.13049 1.00000
  Ge1 Ge 0.43534 0.43534 0.87069 1.00000
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