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LiY3(PaN3)2

Alexandria ALEX

Alex-ID: agm004601700 · Space group: C2/m (#12)

Basic Information

Formula
LiY3(PaN3)2
Alex-ID
agm004601700
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
176.38
ų
Cell a
5.9848
Å
Cell b
5.9848
Å
Cell c
6.0192
Å
α angle
99.51
°
β angle
99.51
°
γ angle
119.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiY3(PaN3)2
Li
1.00 · 8.3%
Y
3.00 · 25.0%
Pa
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0932
eV/atom
Formation energy
-1.7144
eV/atom
Corrected total energy
-108.5882
eV
Raw total energy
-108.5882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0224
eV
DOS at Fermi level
4.8782
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

LiPaN2 Y5PaN6 PaN

Computed at

2022-06-27 19:55:21.196502

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: agm004601700).

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 agm004601700
data_agm004601700
_cell_length_a     5.98483
_cell_length_b     5.98483
_cell_length_c     6.01919
_cell_angle_alpha  99.50567
_cell_angle_beta   99.50567
_cell_angle_gamma  119.92937
_cell_volume       176.38211
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.16202 0.83798 0.50000 1.00000
  Y2 Y 0.83798 0.16202 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.50000 1.00000
  Pa1 Pa 0.33287 0.66713 0.00000 1.00000
  Pa2 Pa 0.66713 0.33287 0.00000 1.00000
  N1 N 0.91943 0.56258 0.76025 1.00000
  N2 N 0.72670 0.72670 0.24457 1.00000
  N3 N 0.08057 0.43742 0.23975 1.00000
  N4 N 0.56258 0.91943 0.76025 1.00000
  N5 N 0.27330 0.27330 0.75543 1.00000
  N6 N 0.43742 0.08057 0.23975 1.00000
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