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PaTaCo6

Alexandria ALEX

Alex-ID: agm070196517 · Space group: P4/mmm (#123)

Basic Information

Formula
PaTaCo6
Alex-ID
agm070196517
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
103.38
ų
Cell a
3.7467
Å
Cell b
3.7467
Å
Cell c
7.3646
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaTaCo6
Pa
1.00 · 12.5%
Ta
1.00 · 12.5%
Co
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-0.2581
eV/atom
Corrected total energy
-66.1590
eV
Raw total energy
-66.1590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0471
Total magnetisation
3.0638
μB

Additional Information

Prototype ID

ABC6_973_spg2

Decomposition

PaCo3 TaCo3

Computed at

2024-07-21 04:44:18.639620

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: agm070196517).

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 agm070196517
data_agm070196517
_cell_length_a     3.74673
_cell_length_b     3.74673
_cell_length_c     7.36457
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       103.38383
_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 0.00000 1.00000
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.50000 0.50000 0.50000 1.00000
  Co3 Co 0.50000 0.00000 0.26133 1.00000
  Co4 Co 0.50000 0.00000 0.73867 1.00000
  Co5 Co 0.00000 0.50000 0.26133 1.00000
  Co6 Co 0.00000 0.50000 0.73867 1.00000
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