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PrAlZn2Ge

Alexandria ALEX

Alex-ID: agm045110642 · Space group: Imm2 (#44)

Basic Information

Formula
PrAlZn2Ge
Alex-ID
agm045110642
Elements
4
Sites
5
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
97.51
ų
Cell a
4.1939
Å
Cell b
4.2151
Å
Cell c
6.2551
Å
α angle
109.51
°
β angle
109.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrAlZn2Ge
Pr
1.00 · 20.0%
Al
1.00 · 20.0%
Zn
2.00 · 40.0%
Ge
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-0.4322
eV/atom
Corrected total energy
-17.8645
eV
Raw total energy
-17.8645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
2.2826
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_145_spg1

Decomposition

Pr(AlZn)2 PrZn3Ge Pr(AlGe)2

Computed at

2025-04-14 23:32:40

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: agm045110642).

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 agm045110642
data_agm045110642
_cell_length_a     4.19394
_cell_length_b     4.21513
_cell_length_c     6.25505
_cell_angle_alpha  109.51438
_cell_angle_beta   109.43519
_cell_angle_gamma  89.99956
_cell_volume       97.51484
_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 0.43935 0.43947 0.87872 1.00000
  Al1 Al 0.18965 0.68885 0.37874 1.00000
  Zn1 Zn 0.68736 0.18776 0.37518 1.00000
  Zn2 Zn 0.06113 0.06089 0.12078 1.00000
  Ge1 Ge 0.83465 0.83517 0.67085 1.00000
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