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Pr6Al3Co4GePt

Alexandria ALEX

Alex-ID: agm010628544 · Space group: P-6m2 (#187)

Basic Information

Formula
Pr6Al3Co4GePt
Alex-ID
agm010628544
Elements
5
Sites
15
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
321.96
ų
Cell a
9.4567
Å
Cell b
9.4567
Å
Cell c
4.1571
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Al3Co4GePt
Pr
6.00 · 40.0%
Al
3.00 · 20.0%
Co
4.00 · 26.7%
Ge
1.00 · 6.7%
Pt
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0627
eV/atom
Formation energy
-0.4687
eV/atom
Corrected total energy
-86.1709
eV
Raw total energy
-86.1709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0611
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3D4E6_5_spg187

Decomposition

Pr4Co Pr7Pt3 Pr5CoGe2 PrCo AlCo

Computed at

2024-05-28 06:10:28.865268

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: agm010628544).

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 agm010628544
data_agm010628544
_cell_length_a     9.45670
_cell_length_b     9.45670
_cell_length_c     4.15708
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       321.95724
_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 0.35933 0.17967 0.00000 1.00000
  Pr2 Pr 0.82033 0.17967 0.00000 1.00000
  Pr3 Pr 0.82033 0.64067 0.00000 1.00000
  Pr4 Pr 0.06623 0.53311 0.50000 1.00000
  Pr5 Pr 0.46689 0.53311 0.50000 1.00000
  Pr6 Pr 0.46689 0.93377 0.50000 1.00000
  Al1 Al 0.80648 0.90324 0.50000 1.00000
  Al2 Al 0.09676 0.90324 0.50000 1.00000
  Al3 Al 0.09676 0.19352 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.64717 0.82358 0.00000 1.00000
  Co3 Co 0.17642 0.82358 0.00000 1.00000
  Co4 Co 0.17642 0.35283 0.00000 1.00000
  Ge1 Ge 0.66667 0.33333 0.50000 1.00000
  Pt1 Pt 0.33333 0.66667 0.00000 1.00000
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