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Pr2Hf2Co15

Alexandria ALEX

Alex-ID: agm008636331 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pr2Hf2Co15
Alex-ID
agm008636331
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
264.97
ų
Cell a
6.4679
Å
Cell b
6.4679
Å
Cell c
6.4679
Å
α angle
82.99
°
β angle
82.99
°
γ angle
82.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Hf2Co15
Pr
2.00 · 10.5%
Hf
2.00 · 10.5%
Co
15.00 · 78.9%

Energy & Stability

Energy above hull
0.2389
eV/atom
Formation energy
0.1005
eV/atom
Corrected total energy
-134.4226
eV
Raw total energy
-134.4226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.7387
Total magnetisation
18.5157
μB

Additional Information

Prototype ID

A2B2C15_1_spg166

Decomposition

Pr2Co17 Hf6Co23 PrCo

Computed at

2024-06-24 11:20:59.661888

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: agm008636331).

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 agm008636331
data_agm008636331
_cell_length_a     6.46794
_cell_length_b     6.46794
_cell_length_c     6.46794
_cell_angle_alpha  82.99080
_cell_angle_beta   82.99080
_cell_angle_gamma  82.99080
_cell_volume       264.97085
_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 0.11685 0.11685 0.11685 1.00000
  Pr2 Pr 0.88315 0.88315 0.88315 1.00000
  Hf1 Hf 0.37328 0.37328 0.37328 1.00000
  Hf2 Hf 0.62672 0.62672 0.62672 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Co3 Co 0.00000 0.50000 0.00000 1.00000
  Co4 Co 0.00000 0.67225 0.32775 1.00000
  Co5 Co 0.67225 0.32775 0.00000 1.00000
  Co6 Co 0.32775 0.00000 0.67225 1.00000
  Co7 Co 0.32775 0.67225 0.00000 1.00000
  Co8 Co 0.67225 0.00000 0.32775 1.00000
  Co9 Co 0.00000 0.32775 0.67225 1.00000
  Co10 Co 0.18541 0.64488 0.64488 1.00000
  Co11 Co 0.64488 0.64488 0.18541 1.00000
  Co12 Co 0.64488 0.18541 0.64488 1.00000
  Co13 Co 0.81459 0.35512 0.35512 1.00000
  Co14 Co 0.35512 0.35512 0.81459 1.00000
  Co15 Co 0.35512 0.81459 0.35512 1.00000
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