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Sc2PaCo9

Alexandria ALEX

Alex-ID: agm044003909 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Sc2PaCo9
Alex-ID
agm044003909
Elements
3
Sites
24
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
323.73
ų
Cell a
4.8294
Å
Cell b
4.8294
Å
Cell c
16.0273
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2PaCo9
Sc
4.00 · 16.7%
Pa
2.00 · 8.3%
Co
18.00 · 75.0%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-0.2636
eV/atom
Corrected total energy
-178.8773
eV
Raw total energy
-178.8773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
36.4892
Total magnetisation
16.3369
μB

Additional Information

Prototype ID

AB2C9_13_spg194

Decomposition

PaCo3 ScCo2 Co

Computed at

2025-01-25 02:50:55

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: agm044003909).

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 agm044003909
data_agm044003909
_cell_length_a     4.82942
_cell_length_b     4.82942
_cell_length_c     16.02733
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       323.72845
_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
  Sc1 Sc 0.33333 0.66667 0.53780 1.00000
  Sc2 Sc 0.66667 0.33333 0.03780 1.00000
  Sc3 Sc 0.66667 0.33333 0.46220 1.00000
  Sc4 Sc 0.33333 0.66667 0.96220 1.00000
  Pa1 Pa 0.33333 0.66667 0.75000 1.00000
  Pa2 Pa 0.66667 0.33333 0.25000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Co3 Co 0.00000 0.00000 0.25000 1.00000
  Co4 Co 0.00000 0.00000 0.75000 1.00000
  Co5 Co 0.33333 0.66667 0.25000 1.00000
  Co6 Co 0.66667 0.33333 0.75000 1.00000
  Co7 Co 0.16810 0.33621 0.12362 1.00000
  Co8 Co 0.66379 0.83190 0.12362 1.00000
  Co9 Co 0.16810 0.83190 0.12362 1.00000
  Co10 Co 0.83190 0.66379 0.62362 1.00000
  Co11 Co 0.33621 0.16810 0.62362 1.00000
  Co12 Co 0.83190 0.16810 0.62362 1.00000
  Co13 Co 0.33621 0.16810 0.87638 1.00000
  Co14 Co 0.83190 0.66379 0.87638 1.00000
  Co15 Co 0.83190 0.16810 0.87638 1.00000
  Co16 Co 0.66379 0.83190 0.37638 1.00000
  Co17 Co 0.16810 0.33621 0.37638 1.00000
  Co18 Co 0.16810 0.83190 0.37638 1.00000
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