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Pa3Cu6Ge5

Alexandria ALEX

Alex-ID: agm017967409 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Pa3Cu6Ge5
Alex-ID
agm017967409
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
478.43
ų
Cell a
4.1282
Å
Cell b
9.4008
Å
Cell c
12.3279
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Cu6Ge5
Pa
6.00 · 21.4%
Cu
12.00 · 42.9%
Ge
10.00 · 35.7%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-0.2967
eV/atom
Corrected total energy
-161.3917
eV
Raw total energy
-161.3917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.3849
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

A3B5C6_6_spg59

Decomposition

PaCuGe PaCuGe2 Cu

Computed at

2024-10-26 19:16:28.364671

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: agm017967409).

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 agm017967409
data_agm017967409
_cell_length_a     4.12821
_cell_length_b     9.40078
_cell_length_c     12.32793
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       478.42749
_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 0.25015 0.67252 1.00000
  Pa2 Pa 0.50000 0.74985 0.17252 1.00000
  Pa3 Pa 0.50000 0.74985 0.82748 1.00000
  Pa4 Pa 0.00000 0.24910 0.00000 1.00000
  Pa5 Pa 0.50000 0.75090 0.50000 1.00000
  Pa6 Pa 0.00000 0.25015 0.32748 1.00000
  Cu1 Cu 0.00000 0.99297 0.84267 1.00000
  Cu2 Cu 0.50000 0.00703 0.65733 1.00000
  Cu3 Cu 0.50000 0.39207 0.82641 1.00000
  Cu4 Cu 0.50000 0.52611 0.00000 1.00000
  Cu5 Cu 0.00000 0.47389 0.50000 1.00000
  Cu6 Cu 0.00000 0.60793 0.67359 1.00000
  Cu7 Cu 0.00000 0.60793 0.32641 1.00000
  Cu8 Cu 0.50000 0.98715 0.00000 1.00000
  Cu9 Cu 0.00000 0.99297 0.15733 1.00000
  Cu10 Cu 0.50000 0.39207 0.17359 1.00000
  Cu11 Cu 0.00000 0.01285 0.50000 1.00000
  Cu12 Cu 0.50000 0.00703 0.34267 1.00000
  Ge1 Ge 0.00000 0.51990 0.86663 1.00000
  Ge2 Ge 0.00000 0.86225 0.66444 1.00000
  Ge3 Ge 0.00000 0.81565 0.00000 1.00000
  Ge4 Ge 0.50000 0.48010 0.63337 1.00000
  Ge5 Ge 0.50000 0.18435 0.50000 1.00000
  Ge6 Ge 0.00000 0.51990 0.13337 1.00000
  Ge7 Ge 0.50000 0.48010 0.36663 1.00000
  Ge8 Ge 0.00000 0.86225 0.33556 1.00000
  Ge9 Ge 0.50000 0.13775 0.83556 1.00000
  Ge10 Ge 0.50000 0.13775 0.16444 1.00000
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