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Pr6AlCo2

Alexandria ALEX

Alex-ID: agm005807935 · Space group: Immm (#71)

Basic Information

Formula
Pr6AlCo2
Alex-ID
agm005807935
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
500.60
ų
Cell a
8.6733
Å
Cell b
8.6733
Å
Cell c
8.6733
Å
α angle
106.70
°
β angle
108.70
°
γ angle
113.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6AlCo2
Pr
12.00 · 66.7%
Al
2.00 · 11.1%
Co
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0330
eV/atom
Formation energy
-0.1158
eV/atom
Corrected total energy
-95.4772
eV
Raw total energy
-95.4772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
15.1119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

Pr4Co AlCo Pr

Computed at

2023-07-06 11:52:23.071672

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: agm005807935).

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 agm005807935
data_agm005807935
_cell_length_a     8.67327
_cell_length_b     8.67327
_cell_length_c     8.67327
_cell_angle_alpha  106.69521
_cell_angle_beta   108.69730
_cell_angle_gamma  113.08842
_cell_volume       500.60384
_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 0.53812 0.71707 0.82105 1.00000
  Pr2 Pr 0.46188 0.28292 0.17895 1.00000
  Pr3 Pr 0.10397 0.28293 0.82105 1.00000
  Pr4 Pr 0.89603 0.71708 0.17895 1.00000
  Pr5 Pr 0.80696 0.75900 0.56596 1.00000
  Pr6 Pr 0.19304 0.24100 0.43404 1.00000
  Pr7 Pr 0.19304 0.75900 0.95203 1.00000
  Pr8 Pr 0.80696 0.24100 0.04797 1.00000
  Pr9 Pr 0.68297 0.35719 0.67422 1.00000
  Pr10 Pr 0.31703 0.64281 0.32578 1.00000
  Pr11 Pr 0.31703 0.99125 0.67422 1.00000
  Pr12 Pr 0.68297 0.00875 0.32578 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.38661 0.88661 1.00000
  Co2 Co 0.50000 0.61339 0.11339 1.00000
  Co3 Co 0.72740 1.00000 0.72740 1.00000
  Co4 Co 0.27260 0.00000 0.27260 1.00000
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