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Pr3HfGe6

Alexandria ALEX

Alex-ID: agm006028131 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Pr3HfGe6
Alex-ID
agm006028131
Elements
3
Sites
20
Space group
R-3c (#167)
Crystal system
trigonal
Volume
456.34
ų
Cell a
7.7702
Å
Cell b
7.7702
Å
Cell c
7.7702
Å
α angle
97.38
°
β angle
97.38
°
γ angle
97.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3HfGe6
Pr
6.00 · 30.0%
Hf
2.00 · 10.0%
Ge
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0967
eV/atom
Formation energy
-0.6293
eV/atom
Corrected total energy
-116.6055
eV
Raw total energy
-116.6055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0065
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_320_spg167

Decomposition

Pr3Ge5 Pr4Ge7 Hf5Ge4

Computed at

2023-09-15 08:29:41

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: agm006028131).

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 agm006028131
data_agm006028131
_cell_length_a     7.77021
_cell_length_b     7.77021
_cell_length_c     7.77021
_cell_angle_alpha  97.38323
_cell_angle_beta   97.38323
_cell_angle_gamma  97.38323
_cell_volume       456.34469
_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 0.18089 0.74999 0.31910 1.00000
  Pr2 Pr 0.31910 0.18089 0.74999 1.00000
  Pr3 Pr 0.25001 0.68090 0.81911 1.00000
  Pr4 Pr 0.74999 0.31910 0.18089 1.00000
  Pr5 Pr 0.68090 0.81911 0.25001 1.00000
  Pr6 Pr 0.81911 0.25001 0.68090 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.90948 0.63398 0.98536 1.00000
  Ge2 Ge 0.01464 0.09052 0.36602 1.00000
  Ge3 Ge 0.13399 0.40949 0.48540 1.00000
  Ge4 Ge 0.36602 0.01464 0.09052 1.00000
  Ge5 Ge 0.40949 0.48540 0.13399 1.00000
  Ge6 Ge 0.51460 0.86601 0.59051 1.00000
  Ge7 Ge 0.48540 0.13399 0.40949 1.00000
  Ge8 Ge 0.59051 0.51460 0.86601 1.00000
  Ge9 Ge 0.63398 0.98536 0.90948 1.00000
  Ge10 Ge 0.86601 0.59051 0.51460 1.00000
  Ge11 Ge 0.98536 0.90948 0.63398 1.00000
  Ge12 Ge 0.09052 0.36602 0.01464 1.00000
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