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PaIn2Ni3

Alexandria ALEX

Alex-ID: agm019999288 · Space group: P6_3/mmc (#194)

Basic Information

Formula
PaIn2Ni3
Alex-ID
agm019999288
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
207.93
ų
Cell a
4.3958
Å
Cell b
4.3958
Å
Cell c
12.4253
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaIn2Ni3
Pa
2.00 · 16.7%
In
4.00 · 33.3%
Ni
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0698
eV/atom
Formation energy
-0.2301
eV/atom
Corrected total energy
-67.5404
eV
Raw total energy
-67.5404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4598_spg15

Decomposition

PaInNi4 Pa2InNi2 In

Computed at

2025-04-14 04:37:08

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: agm019999288).

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 agm019999288
data_agm019999288
_cell_length_a     4.39580
_cell_length_b     4.39580
_cell_length_c     12.42535
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       207.92864
_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 0.00000 0.00000 0.25000 1.00000
  Pa2 Pa 0.00000 0.00000 0.75000 1.00000
  In1 In 0.66667 0.33333 0.42386 1.00000
  In2 In 0.33333 0.66667 0.57614 1.00000
  In3 In 0.33333 0.66667 0.92386 1.00000
  In4 In 0.66667 0.33333 0.07614 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.66667 0.33333 0.64991 1.00000
  Ni4 Ni 0.33333 0.66667 0.14991 1.00000
  Ni5 Ni 0.66667 0.33333 0.85009 1.00000
  Ni6 Ni 0.33333 0.66667 0.35009 1.00000
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