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PaGa4CuNi2

Alexandria ALEX

Alex-ID: agm004797461 · Space group: R-3m (#166)

Basic Information

Formula
PaGa4CuNi2
Alex-ID
agm004797461
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
124.89
ų
Cell a
4.1392
Å
Cell b
4.1392
Å
Cell c
8.7496
Å
α angle
76.32
°
β angle
76.32
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaGa4CuNi2
Pa
1.00 · 12.5%
Ga
4.00 · 50.0%
Cu
1.00 · 12.5%
Ni
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1267
eV/atom
Formation energy
-0.2718
eV/atom
Corrected total energy
-39.5181
eV
Raw total energy
-39.5181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4815
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

PaGa3Ni2 PaGa5Ni Ga3Ni2 Cu

Computed at

2023-01-27 11:57:40.380564

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: agm004797461).

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 agm004797461
data_agm004797461
_cell_length_a     4.13924
_cell_length_b     4.13924
_cell_length_c     8.74964
_cell_angle_alpha  76.31771
_cell_angle_beta   76.31771
_cell_angle_gamma  60.00000
_cell_volume       124.88986
_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 0.00000 0.00000 1.00000
  Ga1 Ga 0.40072 0.40072 0.79783 1.00000
  Ga2 Ga 0.87198 0.87198 0.38406 1.00000
  Ga3 Ga 0.12802 0.12802 0.61594 1.00000
  Ga4 Ga 0.59928 0.59928 0.20217 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.76219 0.76219 0.71342 1.00000
  Ni2 Ni 0.23781 0.23781 0.28658 1.00000
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