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Pa2Cu2Ge3

Alexandria ALEX

Alex-ID: agm005553285 · Space group: Cmcm (#63)

Basic Information

Formula
Pa2Cu2Ge3
Alex-ID
agm005553285
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
261.05
ų
Cell a
4.3037
Å
Cell b
6.5786
Å
Cell c
9.4682
Å
α angle
90.00
°
β angle
103.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Cu2Ge3
Pa
4.00 · 28.6%
Cu
4.00 · 28.6%
Ge
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0494
eV/atom
Formation energy
-0.3276
eV/atom
Corrected total energy
-86.9247
eV
Raw total energy
-86.9247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
13.2487
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_44_spg63

Decomposition

PaCuGe PaCuGe2

Computed at

2023-06-05 08:53:57.950221

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: agm005553285).

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 agm005553285
data_agm005553285
_cell_length_a     4.30368
_cell_length_b     6.57861
_cell_length_c     9.46819
_cell_angle_alpha  90.00000
_cell_angle_beta   103.13642
_cell_angle_gamma  90.00000
_cell_volume       261.05057
_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 0.15777 0.25000 0.31553 1.00000
  Pa2 Pa 0.84223 0.75000 0.68447 1.00000
  Pa3 Pa 0.95252 0.25000 0.90504 1.00000
  Pa4 Pa 0.04748 0.75000 0.09496 1.00000
  Cu1 Cu 0.69234 0.94147 0.38469 1.00000
  Cu2 Cu 0.30766 0.05853 0.61531 1.00000
  Cu3 Cu 0.30766 0.44147 0.61531 1.00000
  Cu4 Cu 0.69234 0.55853 0.38469 1.00000
  Ge1 Ge 0.21748 0.75000 0.43497 1.00000
  Ge2 Ge 0.78252 0.25000 0.56503 1.00000
  Ge3 Ge 0.56705 0.44362 0.13409 1.00000
  Ge4 Ge 0.43295 0.55638 0.86591 1.00000
  Ge5 Ge 0.43295 0.94362 0.86591 1.00000
  Ge6 Ge 0.56705 0.05638 0.13409 1.00000
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