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Pa8CoNi4

Alexandria ALEX

Alex-ID: agm097934992 · Space group: P1 (#1)

Basic Information

Formula
Pa8CoNi4
Alex-ID
agm097934992
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
261.62
ų
Cell a
3.4035
Å
Cell b
9.4536
Å
Cell c
8.6895
Å
α angle
70.35
°
β angle
83.53
°
γ angle
88.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa8CoNi4
Pa
8.00 · 61.5%
Co
1.00 · 7.7%
Ni
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1379
eV/atom
Formation energy
-0.1641
eV/atom
Corrected total energy
-108.3819
eV
Raw total energy
-108.3819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.0531
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C8_426_spg2

Decomposition

PaCo Pa PaNi

Computed at

2025-06-21 04:20:13

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: agm097934992).

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 agm097934992
data_agm097934992
_cell_length_a     3.40348
_cell_length_b     9.45356
_cell_length_c     8.68949
_cell_angle_alpha  70.35093
_cell_angle_beta   83.53199
_cell_angle_gamma  88.11790
_cell_volume       261.62446
_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 0.35550 0.15338 0.22031 1.00000
  Pa2 Pa 0.41175 0.59199 0.06429 1.00000
  Pa3 Pa 0.17049 0.73534 0.68194 1.00000
  Pa4 Pa 0.30586 0.14570 0.65681 1.00000
  Pa5 Pa 0.78402 0.77123 0.34043 1.00000
  Pa6 Pa 0.82684 0.35890 0.35090 1.00000
  Pa7 Pa 0.62712 0.40267 0.74104 1.00000
  Pa8 Pa 0.79418 0.87434 0.89686 1.00000
  Co1 Co 0.29952 0.91781 0.11925 1.00000
  Ni1 Ni 0.87846 0.13397 0.96797 1.00000
  Ni2 Ni 0.98601 0.39673 0.98407 1.00000
  Ni3 Ni 0.25806 0.51697 0.47060 1.00000
  Ni4 Ni 0.80220 0.00096 0.50550 1.00000
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