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Pa2Co5Cu

Alexandria ALEX

Alex-ID: agm040472041 · Space group: Pbam (#55)

Basic Information

Formula
Pa2Co5Cu
Alex-ID
agm040472041
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
224.82
ų
Cell a
3.8923
Å
Cell b
5.3788
Å
Cell c
10.7387
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Co5Cu
Pa
4.00 · 25.0%
Co
10.00 · 62.5%
Cu
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-0.2751
eV/atom
Corrected total energy
-121.9546
eV
Raw total energy
-121.9546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0363
eV
DOS at Fermi level
12.1765
Total magnetisation
2.0608
μB

Additional Information

Prototype ID

AB2C5_20_spg55

Decomposition

PaCo2 PaCo3 Cu

Computed at

2025-03-01 01:09:19

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: agm040472041).

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 agm040472041
data_agm040472041
_cell_length_a     3.89232
_cell_length_b     5.37877
_cell_length_c     10.73866
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       224.82359
_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 0.50000 0.28289 0.13296 1.00000
  Pa2 Pa 0.50000 0.71711 0.86704 1.00000
  Pa3 Pa 0.50000 0.21711 0.63296 1.00000
  Pa4 Pa 0.50000 0.78289 0.36704 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.50000 0.00000 1.00000
  Co3 Co 0.00000 0.52920 0.25072 1.00000
  Co4 Co 0.00000 0.47080 0.74928 1.00000
  Co5 Co 0.00000 0.97080 0.75072 1.00000
  Co6 Co 0.00000 0.02920 0.24928 1.00000
  Co7 Co 0.50000 0.27137 0.37854 1.00000
  Co8 Co 0.50000 0.72863 0.62146 1.00000
  Co9 Co 0.50000 0.22863 0.87854 1.00000
  Co10 Co 0.50000 0.77137 0.12146 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
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