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PrAlGe

Alexandria ALEX

Alex-ID: agm070110197 · Space group: I4/mmm (#139)

Basic Information

Formula
PrAlGe
Alex-ID
agm070110197
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
135.71
ų
Cell a
8.0118
Å
Cell b
8.0118
Å
Cell c
8.0118
Å
α angle
149.04
°
β angle
149.04
°
γ angle
44.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrAlGe
Pr
2.00 · 33.3%
Al
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0820
eV/atom
Formation energy
-0.6068
eV/atom
Corrected total energy
-29.9347
eV
Raw total energy
-29.9347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1450
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_25_spg12

Decomposition

PrAlGe

Computed at

2025-01-30 15:54:46

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: agm070110197).

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 agm070110197
data_agm070110197
_cell_length_a     8.01178
_cell_length_b     8.01178
_cell_length_c     8.01178
_cell_angle_alpha  149.03855
_cell_angle_beta   149.03855
_cell_angle_gamma  44.35457
_cell_volume       135.70972
_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 0.34064 0.34064 0.00000 1.00000
  Pr2 Pr 0.65936 0.65936 1.00000 1.00000
  Al1 Al 0.50000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.13046 0.13046 0.00000 1.00000
  Ge2 Ge 0.86954 0.86954 1.00000 1.00000
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