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Pr8(AlGe3)3

Alexandria ALEX

Alex-ID: agm008201773 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pr8(AlGe3)3
Alex-ID
agm008201773
Elements
3
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
479.52
ų
Cell a
5.9340
Å
Cell b
5.9340
Å
Cell c
20.6168
Å
α angle
82.65
°
β angle
82.65
°
γ angle
41.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8(AlGe3)3
Pr
8.00 · 40.0%
Al
3.00 · 15.0%
Ge
9.00 · 45.0%

Energy & Stability

Energy above hull
0.0334
eV/atom
Formation energy
-0.7168
eV/atom
Corrected total energy
-105.4013
eV
Raw total energy
-105.4013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2828
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8C9_3_spg12

Decomposition

Pr3Ge5 PrAlGe PrGe

Computed at

2024-03-10 01:50:21.235962

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: agm008201773).

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 agm008201773
data_agm008201773
_cell_length_a     5.93397
_cell_length_b     5.93397
_cell_length_c     20.61683
_cell_angle_alpha  82.65438
_cell_angle_beta   82.65438
_cell_angle_gamma  41.82145
_cell_volume       479.52237
_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 0.54260 0.54260 0.82345 1.00000
  Pr2 Pr 0.30328 0.30328 0.57070 1.00000
  Pr3 Pr 0.01965 0.01965 0.32078 1.00000
  Pr4 Pr 0.78055 0.78055 0.07179 1.00000
  Pr5 Pr 0.21945 0.21945 0.92821 1.00000
  Pr6 Pr 0.98035 0.98035 0.67922 1.00000
  Pr7 Pr 0.69672 0.69672 0.42930 1.00000
  Pr8 Pr 0.45740 0.45740 0.17655 1.00000
  Al1 Al 0.74063 0.74063 0.24739 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Al3 Al 0.25937 0.25937 0.75261 1.00000
  Ge1 Ge 0.83053 0.83053 0.82208 1.00000
  Ge2 Ge 0.58800 0.58800 0.57653 1.00000
  Ge3 Ge 0.30389 0.30389 0.31798 1.00000
  Ge4 Ge 0.06728 0.06728 0.07014 1.00000
  Ge5 Ge 0.93272 0.93272 0.92986 1.00000
  Ge6 Ge 0.69611 0.69611 0.68202 1.00000
  Ge7 Ge 0.41200 0.41200 0.42347 1.00000
  Ge8 Ge 0.16947 0.16947 0.17792 1.00000
  Ge9 Ge 0.00000 0.00000 0.50000 1.00000
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