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Pa3Co7Au2

Alexandria ALEX

Alex-ID: agm024264119 · Space group: R-3m (#166)

Basic Information

Formula
Pa3Co7Au2
Alex-ID
agm024264119
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
183.51
ų
Cell a
8.7325
Å
Cell b
8.7325
Å
Cell c
8.7325
Å
α angle
33.79
°
β angle
33.79
°
γ angle
33.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Co7Au2
Pa
3.00 · 25.0%
Co
7.00 · 58.3%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1219
eV/atom
Formation energy
-0.2220
eV/atom
Corrected total energy
-87.5808
eV
Raw total energy
-87.5808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0490
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

PaCoAu2 PaCo3

Computed at

2025-05-15 22:46:01

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: agm024264119).

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 agm024264119
data_agm024264119
_cell_length_a     8.73253
_cell_length_b     8.73253
_cell_length_c     8.73253
_cell_angle_alpha  33.78712
_cell_angle_beta   33.78712
_cell_angle_gamma  33.78712
_cell_volume       183.50505
_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
  Pa2 Pa 0.13765 0.13765 0.13765 1.00000
  Pa3 Pa 0.86235 0.86235 0.86235 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.08733 0.59149 0.59149 1.00000
  Co3 Co 0.59149 0.59149 0.08733 1.00000
  Co4 Co 0.59149 0.08733 0.59149 1.00000
  Co5 Co 0.91267 0.40851 0.40851 1.00000
  Co6 Co 0.40851 0.91267 0.40851 1.00000
  Co7 Co 0.40851 0.40851 0.91267 1.00000
  Au1 Au 0.33358 0.33358 0.33358 1.00000
  Au2 Au 0.66642 0.66642 0.66642 1.00000
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