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PaVCo6

Alexandria ALEX

Alex-ID: agm070143587 · Space group: P4/mmm (#123)

Basic Information

Formula
PaVCo6
Alex-ID
agm070143587
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
99.10
ų
Cell a
5.2014
Å
Cell b
5.2014
Å
Cell c
3.6630
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaVCo6
Pa
1.00 · 12.5%
V
1.00 · 12.5%
Co
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0433
eV/atom
Formation energy
-0.1925
eV/atom
Corrected total energy
-62.9001
eV
Raw total energy
-62.9001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8262
Total magnetisation
3.1236
μB

Additional Information

Prototype ID

ABC6_251_spg166

Decomposition

PaCo3 VCo3

Computed at

2024-08-05 04:38:09.141945

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: agm070143587).

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 agm070143587
data_agm070143587
_cell_length_a     5.20140
_cell_length_b     5.20140
_cell_length_c     3.66297
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       99.10004
_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
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.73496 0.26504 0.00000 1.00000
  Co2 Co 0.26504 0.73496 0.00000 1.00000
  Co3 Co 0.73496 0.73496 0.00000 1.00000
  Co4 Co 0.26504 0.26504 0.00000 1.00000
  Co5 Co 0.50000 0.00000 0.50000 1.00000
  Co6 Co 0.00000 0.50000 0.50000 1.00000
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