Navigation

HEAS Data Platform · Materials Science Database

Pa13Co2

Alexandria ALEX

Alex-ID: agm003286129 · Space group: P-1 (#2)

Basic Information

Formula
Pa13Co2
Alex-ID
agm003286129
Elements
2
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
346.95
ų
Cell a
6.0925
Å
Cell b
7.8425
Å
Cell c
8.2431
Å
α angle
114.31
°
β angle
99.83
°
γ angle
95.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa13Co2
Pa
13.00 · 86.7%
Co
2.00 · 13.3%

Energy & Stability

Energy above hull
0.1303
eV/atom
Formation energy
0.0129
eV/atom
Corrected total energy
-137.5366
eV
Raw total energy
-137.5366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.8733
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B13_57_spg2

Decomposition

PaCo Pa

Computed at

2022-01-14 13:42:31.028663

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: agm003286129).

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 agm003286129
data_agm003286129
_cell_length_a     6.09248
_cell_length_b     7.84248
_cell_length_c     8.24307
_cell_angle_alpha  114.30890
_cell_angle_beta   99.83406
_cell_angle_gamma  95.95681
_cell_volume       346.95109
_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 0.80552 0.68128 0.10715 1.00000
  Pa2 Pa 0.19448 0.31872 0.89285 1.00000
  Pa3 Pa 0.00000 0.00000 0.00000 1.00000
  Pa4 Pa 0.21793 0.88410 0.54818 1.00000
  Pa5 Pa 0.78207 0.11590 0.45182 1.00000
  Pa6 Pa 0.92307 0.56485 0.70291 1.00000
  Pa7 Pa 0.07693 0.43515 0.29709 1.00000
  Pa8 Pa 0.63075 0.62304 0.40427 1.00000
  Pa9 Pa 0.36925 0.37696 0.59573 1.00000
  Pa10 Pa 0.48073 0.78543 0.82357 1.00000
  Pa11 Pa 0.51927 0.21457 0.17643 1.00000
  Pa12 Pa 0.69441 0.28299 0.88518 1.00000
  Pa13 Pa 0.30559 0.71701 0.11482 1.00000
  Co1 Co 0.80327 0.95709 0.67612 1.00000
  Co2 Co 0.19673 0.04291 0.32388 1.00000
Get direct link