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Pa3(CuNi2)2

Alexandria ALEX

Alex-ID: agm005647607 · Space group: C2/m (#12)

Basic Information

Formula
Pa3(CuNi2)2
Alex-ID
agm005647607
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
149.67
ų
Cell a
4.2181
Å
Cell b
5.4084
Å
Cell c
8.0158
Å
α angle
114.96
°
β angle
90.00
°
γ angle
112.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3(CuNi2)2
Pa
3.00 · 33.3%
Cu
2.00 · 22.2%
Ni
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0541
eV/atom
Formation energy
-0.2570
eV/atom
Corrected total energy
-62.2644
eV
Raw total energy
-62.2644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0225
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_664_spg12

Decomposition

PaCuNi4 Cu PaNi

Computed at

2023-06-27 18:26:12.840767

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: agm005647607).

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 agm005647607
data_agm005647607
_cell_length_a     4.21805
_cell_length_b     5.40838
_cell_length_c     8.01579
_cell_angle_alpha  114.95536
_cell_angle_beta   90.00000
_cell_angle_gamma  112.95172
_cell_volume       149.67106
_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 0.65072 0.30143 0.68008 1.00000
  Pa2 Pa 0.00000 0.00000 0.00000 1.00000
  Pa3 Pa 0.34928 0.69857 0.31992 1.00000
  Cu1 Cu 0.63722 0.27443 0.30166 1.00000
  Cu2 Cu 0.36278 0.72557 0.69834 1.00000
  Ni1 Ni 0.72334 0.44667 0.06125 1.00000
  Ni2 Ni 0.27666 0.55333 0.93875 1.00000
  Ni3 Ni 0.93610 0.87221 0.60454 1.00000
  Ni4 Ni 0.06390 0.12779 0.39546 1.00000
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