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Pa2Ga5Cu12

Alexandria ALEX

Alex-ID: agm005677639 · Space group: R-3m (#166)

Basic Information

Formula
Pa2Ga5Cu12
Alex-ID
agm005677639
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
279.09
ų
Cell a
6.5735
Å
Cell b
6.5735
Å
Cell c
6.5735
Å
α angle
83.59
°
β angle
83.59
°
γ angle
83.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Ga5Cu12
Pa
2.00 · 10.5%
Ga
5.00 · 26.3%
Cu
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0668
eV/atom
Formation energy
-0.0774
eV/atom
Corrected total energy
-85.5335
eV
Raw total energy
-85.5335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0287
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B5C12_0_spg166

Decomposition

Pa2Ga5Cu3 Cu

Computed at

2023-06-23 04:52:51.363881

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: agm005677639).

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 agm005677639
data_agm005677639
_cell_length_a     6.57349
_cell_length_b     6.57349
_cell_length_c     6.57349
_cell_angle_alpha  83.58972
_cell_angle_beta   83.58972
_cell_angle_gamma  83.58971
_cell_volume       279.08618
_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 0.65686 0.65686 0.65686 1.00000
  Pa2 Pa 0.34314 0.34314 0.34314 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Ga2 Ga 0.00000 0.50000 0.00000 1.00000
  Ga3 Ga 0.50000 0.00000 0.00000 1.00000
  Ga4 Ga 0.90145 0.90145 0.90145 1.00000
  Ga5 Ga 0.09855 0.09855 0.09855 1.00000
  Cu1 Cu 0.30722 0.69278 0.00000 1.00000
  Cu2 Cu 0.69278 1.00000 0.30722 1.00000
  Cu3 Cu 0.00000 0.30722 0.69278 1.00000
  Cu4 Cu 0.69278 0.30722 1.00000 1.00000
  Cu5 Cu 0.30722 0.00000 0.69278 1.00000
  Cu6 Cu 1.00000 0.69278 0.30722 1.00000
  Cu7 Cu 0.35055 0.35055 0.83627 1.00000
  Cu8 Cu 0.35055 0.83627 0.35055 1.00000
  Cu9 Cu 0.83627 0.35055 0.35055 1.00000
  Cu10 Cu 0.64945 0.16373 0.64945 1.00000
  Cu11 Cu 0.64945 0.64945 0.16373 1.00000
  Cu12 Cu 0.16373 0.64945 0.64945 1.00000
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