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PrPaCo10

Alexandria ALEX

Alex-ID: agm005598147 · Space group: Pmmm (#47)

Basic Information

Formula
PrPaCo10
Alex-ID
agm005598147
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
167.80
ų
Cell a
4.0150
Å
Cell b
4.8895
Å
Cell c
8.5478
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrPaCo10
Pr
1.00 · 8.3%
Pa
1.00 · 8.3%
Co
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0303
eV/atom
Formation energy
-0.0910
eV/atom
Corrected total energy
-86.6129
eV
Raw total energy
-86.6129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
17.5446
Total magnetisation
11.9670
μB

Additional Information

Prototype ID

ABC10_0_spg47

Decomposition

Pr2Co17 PaCo3 PrCo

Computed at

2023-06-09 05:00:35.510553

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: agm005598147).

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 agm005598147
data_agm005598147
_cell_length_a     4.01497
_cell_length_b     4.88946
_cell_length_c     8.54785
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       167.80293
_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 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.00000 0.50000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.34456 1.00000
  Co2 Co 0.00000 0.50000 0.80370 1.00000
  Co3 Co 0.00000 0.50000 0.19630 1.00000
  Co4 Co 0.00000 0.00000 0.65544 1.00000
  Co5 Co 0.50000 0.00000 0.50000 1.00000
  Co6 Co 0.50000 0.50000 0.00000 1.00000
  Co7 Co 0.50000 0.24826 0.25231 1.00000
  Co8 Co 0.50000 0.75174 0.74769 1.00000
  Co9 Co 0.50000 0.75174 0.25231 1.00000
  Co10 Co 0.50000 0.24826 0.74769 1.00000
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