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Pa3Ga3Co2Cu

Alexandria ALEX

Alex-ID: agm033201084 · Space group: P-62m (#189)

Basic Information

Formula
Pa3Ga3Co2Cu
Alex-ID
agm033201084
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
159.83
ų
Cell a
6.8440
Å
Cell b
6.8440
Å
Cell c
3.9402
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Ga3Co2Cu
Pa
3.00 · 33.3%
Ga
3.00 · 33.3%
Co
2.00 · 22.2%
Cu
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-0.4249
eV/atom
Corrected total energy
-59.8153
eV
Raw total energy
-59.8153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4731
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

PaGaCu PaGaCo

Computed at

2024-12-24 20:02:56

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: agm033201084).

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 agm033201084
data_agm033201084
_cell_length_a     6.84398
_cell_length_b     6.84398
_cell_length_c     3.94015
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       159.83095
_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 0.57177 0.50000 1.00000
  Pa2 Pa 0.57177 0.00000 0.50000 1.00000
  Pa3 Pa 0.42823 0.42823 0.50000 1.00000
  Ga1 Ga 0.75883 0.75883 0.00000 1.00000
  Ga2 Ga 0.24117 0.00000 0.00000 1.00000
  Ga3 Ga 0.00000 0.24117 0.00000 1.00000
  Co1 Co 0.33333 0.66667 0.00000 1.00000
  Co2 Co 0.66667 0.33333 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
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