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Pr12PaCo7

Alexandria ALEX

Alex-ID: agm005808987 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Pr12PaCo7
Alex-ID
agm005808987
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
549.94
ų
Cell a
8.9484
Å
Cell b
8.9484
Å
Cell c
8.9484
Å
α angle
109.55
°
β angle
109.55
°
γ angle
109.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr12PaCo7
Pr
12.00 · 60.0%
Pa
1.00 · 5.0%
Co
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0336
eV/atom
Formation energy
-0.0619
eV/atom
Corrected total energy
-118.0097
eV
Raw total energy
-118.0097
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
19.9782
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

PrPaCo2 Pr4Co PrCo

Computed at

2023-07-15 17:26:39.352868

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: agm005808987).

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 agm005808987
data_agm005808987
_cell_length_a     8.94838
_cell_length_b     8.94838
_cell_length_c     8.94838
_cell_angle_alpha  109.55123
_cell_angle_beta   109.55123
_cell_angle_gamma  109.55123
_cell_volume       549.94400
_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 0.90395 0.34217 0.75691 1.00000
  Pr2 Pr 0.65783 0.24309 0.09605 1.00000
  Pr3 Pr 0.42376 0.12882 0.34216 1.00000
  Pr4 Pr 0.87118 0.65784 0.57624 1.00000
  Pr5 Pr 0.24309 0.09605 0.65783 1.00000
  Pr6 Pr 0.65784 0.57624 0.87118 1.00000
  Pr7 Pr 0.34216 0.42376 0.12882 1.00000
  Pr8 Pr 0.75691 0.90395 0.34217 1.00000
  Pr9 Pr 0.12882 0.34216 0.42376 1.00000
  Pr10 Pr 0.57624 0.87118 0.65784 1.00000
  Pr11 Pr 0.34217 0.75691 0.90395 1.00000
  Pr12 Pr 0.09605 0.65783 0.24309 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.04588 0.73626 0.95844 1.00000
  Co2 Co 0.26374 0.04156 0.95412 1.00000
  Co3 Co 0.04156 0.95412 0.26374 1.00000
  Co4 Co 0.50000 0.50000 0.50000 1.00000
  Co5 Co 0.95844 0.04588 0.73626 1.00000
  Co6 Co 0.73626 0.95844 0.04588 1.00000
  Co7 Co 0.95412 0.26374 0.04156 1.00000
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