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Pa2Co4Ni

Alexandria ALEX

Alex-ID: agm005992459 · Space group: Cmmm (#65)

Basic Information

Formula
Pa2Co4Ni
Alex-ID
agm005992459
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
104.57
ų
Cell a
3.7293
Å
Cell b
5.2953
Å
Cell c
5.2953
Å
α angle
90.25
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Co4Ni
Ni
1.00 · 14.3%
Pa
2.00 · 28.6%
Co
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0767
eV/atom
Formation energy
-0.2997
eV/atom
Corrected total energy
-55.3746
eV
Raw total energy
-55.3746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0444
eV
DOS at Fermi level
5.7815
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2492_spg65

Decomposition

PaCo2 Pa2(CoNi)3 PaCo3

Computed at

2023-09-12 11:42:10

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: agm005992459).

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 agm005992459
data_agm005992459
_cell_length_a     3.72934
_cell_length_b     5.29530
_cell_length_c     5.29530
_cell_angle_alpha  90.25437
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       104.57031
_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
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.77509 0.22491 1.00000
  Pa2 Pa 0.00000 0.22491 0.77509 1.00000
  Co1 Co 0.00000 0.74341 0.74341 1.00000
  Co2 Co 0.00000 0.25659 0.25659 1.00000
  Co3 Co 0.50000 0.00000 0.50000 1.00000
  Co4 Co 0.50000 0.50000 0.00000 1.00000
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