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Zr5PaCo3

Alexandria ALEX

Alex-ID: agm005963941 · Space group: P-1 (#2)

Basic Information

Formula
Zr5PaCo3
Alex-ID
agm005963941
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
359.94
ų
Cell a
7.0610
Å
Cell b
6.5806
Å
Cell c
9.3124
Å
α angle
93.57
°
β angle
122.04
°
γ angle
96.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5PaCo3
Zr
10.00 · 55.6%
Pa
2.00 · 11.1%
Co
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1421
eV/atom
Formation energy
-0.1490
eV/atom
Corrected total energy
-149.9037
eV
Raw total energy
-149.9037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
18.9646
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_386_spg2

Decomposition

Zr3Co Zr2PaCo2

Computed at

2023-07-31 20:34:54.988735

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: agm005963941).

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 agm005963941
data_agm005963941
_cell_length_a     7.06096
_cell_length_b     6.58060
_cell_length_c     9.31238
_cell_angle_alpha  93.57178
_cell_angle_beta   122.03759
_cell_angle_gamma  96.97338
_cell_volume       359.93745
_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
  Zr1 Zr 0.27512 0.83947 0.35444 1.00000
  Zr2 Zr 0.37647 0.90333 0.06989 1.00000
  Zr3 Zr 0.73240 0.65457 0.07728 1.00000
  Zr4 Zr 0.78822 0.82336 0.42245 1.00000
  Zr5 Zr 0.21178 0.17664 0.57755 1.00000
  Zr6 Zr 0.26760 0.34543 0.92272 1.00000
  Zr7 Zr 0.71496 0.31967 0.32768 1.00000
  Zr8 Zr 0.62353 0.09667 0.93011 1.00000
  Zr9 Zr 0.72488 0.16053 0.64556 1.00000
  Zr10 Zr 0.28504 0.68033 0.67232 1.00000
  Pa1 Pa 0.84443 0.67807 0.77618 1.00000
  Pa2 Pa 0.15557 0.32193 0.22382 1.00000
  Co1 Co 0.59099 0.42397 0.79522 1.00000
  Co2 Co 0.91630 0.04625 0.24850 1.00000
  Co3 Co 0.00000 0.00000 0.00000 1.00000
  Co4 Co 0.50000 0.50000 0.50000 1.00000
  Co5 Co 0.40901 0.57603 0.20478 1.00000
  Co6 Co 0.08370 0.95375 0.75150 1.00000
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