Navigation

HEAS Data Platform · Materials Science Database

Pa3ZnCo5

Alexandria ALEX

Alex-ID: agm003565660 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Pa3ZnCo5
Alex-ID
agm003565660
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
288.41
ų
Cell a
5.2733
Å
Cell b
7.9469
Å
Cell c
7.9469
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3ZnCo5
Pa
6.00 · 33.3%
Zn
2.00 · 11.1%
Co
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1275
eV/atom
Formation energy
-0.2434
eV/atom
Corrected total energy
-135.1673
eV
Raw total energy
-135.1673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3611
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

Pa2Zn3Co4 Pa3Co5 PaCo

Computed at

2022-03-24 20:14:38.501462

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: agm003565660).

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 agm003565660
data_agm003565660
_cell_length_a     5.27330
_cell_length_b     7.94691
_cell_length_c     7.94691
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       288.40968
_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 0.75000 0.35588 0.00000 1.00000
  Pa2 Pa 0.75000 0.64412 0.64412 1.00000
  Pa3 Pa 0.75000 0.00000 0.35588 1.00000
  Pa4 Pa 0.25000 0.64412 0.00000 1.00000
  Pa5 Pa 0.25000 0.35588 0.35588 1.00000
  Pa6 Pa 0.25000 0.00000 0.64412 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.00000 0.00000 1.00000
  Co1 Co 0.00000 0.33333 0.66667 1.00000
  Co2 Co 0.50000 0.66667 0.33333 1.00000
  Co3 Co 0.00000 0.66667 0.33333 1.00000
  Co4 Co 0.50000 0.33333 0.66667 1.00000
  Co5 Co 0.75000 0.69152 0.00000 1.00000
  Co6 Co 0.75000 0.30848 0.30848 1.00000
  Co7 Co 0.75000 0.00000 0.69152 1.00000
  Co8 Co 0.25000 0.30848 0.00000 1.00000
  Co9 Co 0.25000 0.69152 0.69152 1.00000
  Co10 Co 0.25000 0.00000 0.30848 1.00000
Get direct link