Pa3(AlNi3)2

Alexandria ALEX

Alex-ID: agm005623969 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula

Pa3(AlNi3)2

Alex-ID

agm005623969

Elements

Sites

Space group

Im-3m (#229)

Crystal system

cubic

Volume

341.08

Å³

Cell a

7.6236

Cell b

7.6236

Cell c

7.6236

α angle

109.47

β angle

109.47

γ angle

109.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pa3(AlNi3)2

6.00 · 27.3%

4.00 · 18.2%

12.00 · 54.5%

Energy & Stability

Energy above hull

0.0534

eV/atom

Formation energy

-0.4760

eV/atom

Corrected total energy

-151.8525

Raw total energy

-151.8525

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

26.2267

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C6_109_spg229

Decomposition

Pa(AlNi2)2 PaNi

Computed at

2023-06-12 07:59:14.510404

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: agm005623969).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005623969
data_agm005623969
_cell_length_a     7.62362
_cell_length_b     7.62362
_cell_length_c     7.62362
_cell_angle_alpha  109.47123
_cell_angle_beta   109.47121
_cell_angle_gamma  109.47122
_cell_volume       341.08384
_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 0.72692 0.00000 0.72692 1.00000
  Pa2 Pa 0.27308 1.00000 0.27308 1.00000
  Pa3 Pa 1.00000 0.27308 0.27308 1.00000
  Pa4 Pa 0.00000 0.72692 0.72692 1.00000
  Pa5 Pa 0.27308 0.27308 1.00000 1.00000
  Pa6 Pa 0.72692 0.72692 0.00000 1.00000
  Al1 Al 0.00000 0.50000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.00000 1.00000
  Al3 Al 0.00000 0.00000 0.50000 1.00000
  Al4 Al 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.65484 0.30967 0.65484 1.00000
  Ni2 Ni 0.65484 0.00000 0.34516 1.00000
  Ni3 Ni 0.34516 1.00000 0.65484 1.00000
  Ni4 Ni 0.34516 0.69033 0.34516 1.00000
  Ni5 Ni 1.00000 0.65484 0.34516 1.00000
  Ni6 Ni 0.69033 0.34516 0.34516 1.00000
  Ni7 Ni 0.30967 0.65484 0.65484 1.00000
  Ni8 Ni 0.00000 0.34516 0.65484 1.00000
  Ni9 Ni 0.34516 0.65484 1.00000 1.00000
  Ni10 Ni 0.65484 0.65484 0.30967 1.00000
  Ni11 Ni 0.34516 0.34516 0.69033 1.00000
  Ni12 Ni 0.65484 0.34516 0.00000 1.00000

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