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Pa2BeNi3

Alexandria ALEX

Alex-ID: agm032168199 · Space group: R-3m (#166)

Basic Information

Formula
Pa2BeNi3
Alex-ID
agm032168199
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
88.79
ų
Cell a
4.8919
Å
Cell b
4.8919
Å
Cell c
4.8919
Å
α angle
63.28
°
β angle
63.28
°
γ angle
63.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2BeNi3
Pa
2.00 · 33.3%
Be
1.00 · 16.7%
Ni
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0877
eV/atom
Formation energy
-0.3241
eV/atom
Corrected total energy
-42.0201
eV
Raw total energy
-42.0201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3852
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

BeNi PaNi

Computed at

2025-04-13 15:11:32

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: agm032168199).

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 agm032168199
data_agm032168199
_cell_length_a     4.89191
_cell_length_b     4.89191
_cell_length_c     4.89191
_cell_angle_alpha  63.28056
_cell_angle_beta   63.28056
_cell_angle_gamma  63.28056
_cell_volume       88.79466
_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 0.37709 0.37709 0.37709 1.00000
  Pa2 Pa 0.62291 0.62291 0.62291 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.00000 1.00000
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