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Y(PaN2)2

Alexandria ALEX

Alex-ID: agm003453023 · Space group: I-42d (#122)

Basic Information

Formula
Y(PaN2)2
Alex-ID
agm003453023
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
194.40
ų
Cell a
6.3238
Å
Cell b
6.3238
Å
Cell c
6.3238
Å
α angle
108.24
°
β angle
111.96
°
γ angle
108.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(PaN2)2
Y
2.00 · 14.3%
Pa
4.00 · 28.6%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1975
eV/atom
Formation energy
-1.7320
eV/atom
Corrected total energy
-138.7885
eV
Raw total energy
-138.7885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2916
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C4_907_spg5

Decomposition

Y5PaN6 Pa7N12 Pa2N3

Computed at

2022-02-28 23:31:21.352926

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: agm003453023).

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 agm003453023
data_agm003453023
_cell_length_a     6.32376
_cell_length_b     6.32376
_cell_length_c     6.32376
_cell_angle_alpha  108.24196
_cell_angle_beta   111.95875
_cell_angle_gamma  108.24196
_cell_volume       194.39590
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.75000 0.50000 0.25000 1.00000
  Pa1 Pa 0.87500 0.10796 0.48296 1.00000
  Pa2 Pa 0.51704 0.39204 0.62500 1.00000
  Pa3 Pa 0.37500 0.89204 0.76704 1.00000
  Pa4 Pa 0.23296 0.60796 0.12500 1.00000
  N1 N 0.13735 0.87648 0.38383 1.00000
  N2 N 0.61617 0.75352 0.49265 1.00000
  N3 N 0.01087 0.62352 0.75735 1.00000
  N4 N 0.24265 0.25352 0.86617 1.00000
  N5 N 0.61265 0.74648 0.98913 1.00000
  N6 N 0.73913 0.24648 0.86265 1.00000
  N7 N 0.50735 0.12352 0.26087 1.00000
  N8 N 0.13383 0.37648 0.38735 1.00000
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