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Pa2Co2Ni3

Alexandria ALEX

Alex-ID: agm010043333 · Space group: C2/m (#12)

Basic Information

Formula
Pa2Co2Ni3
Alex-ID
agm010043333
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
105.90
ų
Cell a
4.6890
Å
Cell b
4.6890
Å
Cell c
6.4485
Å
α angle
80.52
°
β angle
80.52
°
γ angle
49.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Co2Ni3
Pa
2.00 · 28.6%
Co
2.00 · 28.6%
Ni
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0243
eV/atom
Formation energy
-0.4045
eV/atom
Corrected total energy
-53.4280
eV
Raw total energy
-53.4280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0571
eV
DOS at Fermi level
4.7341
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_1653_spg12

Decomposition

Pa2(CoNi)3 PaCo Pa2Ni7

Computed at

2024-03-24 18:40:03.925790

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: agm010043333).

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 agm010043333
data_agm010043333
_cell_length_a     4.68898
_cell_length_b     4.68898
_cell_length_c     6.44847
_cell_angle_alpha  80.52419
_cell_angle_beta   80.52419
_cell_angle_gamma  49.42282
_cell_volume       105.90267
_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 0.62229 0.62229 0.19642 1.00000
  Pa2 Pa 0.37771 0.37771 0.80358 1.00000
  Co1 Co 0.10437 0.10437 0.84296 1.00000
  Co2 Co 0.89563 0.89563 0.15704 1.00000
  Ni1 Ni 0.31356 0.31356 0.39784 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Ni3 Ni 0.68644 0.68644 0.60216 1.00000
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