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Pr3(PaCo2)2

Alexandria ALEX

Alex-ID: agm005648432 · Space group: C2/m (#12)

Basic Information

Formula
Pr3(PaCo2)2
Alex-ID
agm005648432
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
196.63
ų
Cell a
3.7255
Å
Cell b
6.1272
Å
Cell c
9.2566
Å
α angle
101.77
°
β angle
90.00
°
γ angle
107.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(PaCo2)2
Pr
3.00 · 33.3%
Pa
2.00 · 22.2%
Co
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-0.2219
eV/atom
Corrected total energy
-63.8413
eV
Raw total energy
-63.8413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8747
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_316_spg12

Decomposition

PrPaCo2 Pr

Computed at

2023-06-26 22:09:49.704484

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: agm005648432).

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 agm005648432
data_agm005648432
_cell_length_a     3.72551
_cell_length_b     6.12720
_cell_length_c     9.25655
_cell_angle_alpha  101.76893
_cell_angle_beta   90.00001
_cell_angle_gamma  107.69887
_cell_volume       196.62955
_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 0.37487 0.74973 0.61518 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.62513 0.25027 0.38482 1.00000
  Pa1 Pa 0.32007 0.64013 0.21936 1.00000
  Pa2 Pa 0.67993 0.35987 0.78064 1.00000
  Co1 Co 0.70805 0.41610 0.07133 1.00000
  Co2 Co 0.07833 0.15667 0.62483 1.00000
  Co3 Co 0.92167 0.84333 0.37517 1.00000
  Co4 Co 0.29195 0.58390 0.92867 1.00000
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