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Pa3(CoNi)4

Alexandria ALEX

Alex-ID: agm009986641 · Space group: Immm (#71)

Basic Information

Formula
Pa3(CoNi)4
Alex-ID
agm009986641
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
166.21
ų
Cell a
7.8764
Å
Cell b
7.8764
Å
Cell c
7.8764
Å
α angle
153.38
°
β angle
130.20
°
γ angle
57.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3(CoNi)4
Pa
3.00 · 27.3%
Co
4.00 · 36.4%
Ni
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2016
eV/atom
Formation energy
-0.2195
eV/atom
Corrected total energy
-82.5409
eV
Raw total energy
-82.5409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2179
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_30_spg2

Decomposition

Pa2(CoNi)3 PaCo Pa2Ni7

Computed at

2024-06-03 22:29:53.062010

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: agm009986641).

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 agm009986641
data_agm009986641
_cell_length_a     7.87644
_cell_length_b     7.87644
_cell_length_c     7.87644
_cell_angle_alpha  153.38131
_cell_angle_beta   130.20053
_cell_angle_gamma  57.35224
_cell_volume       166.21015
_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 0.85446 0.35446 0.50000 1.00000
  Pa2 Pa 0.14554 0.64554 0.50000 1.00000
  Pa3 Pa 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.90414 0.17148 0.73265 1.00000
  Co2 Co 0.56117 0.82852 0.73265 1.00000
  Co3 Co 0.09586 0.82852 0.26735 1.00000
  Co4 Co 0.43883 0.17148 0.26735 1.00000
  Ni1 Ni 0.30314 0.30314 0.00000 1.00000
  Ni2 Ni 0.69686 0.69686 0.00000 1.00000
  Ni3 Ni 0.19740 0.00000 0.19740 1.00000
  Ni4 Ni 0.80260 0.00000 0.80260 1.00000
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