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Sr2Y(PN3)2

Alexandria ALEX

Alex-ID: agm004572913 · Space group: R-3m (#166)

Basic Information

Formula
Sr2Y(PN3)2
Alex-ID
agm004572913
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
173.00
ų
Cell a
5.7368
Å
Cell b
5.7368
Å
Cell c
6.9148
Å
α angle
65.49
°
β angle
65.49
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Y(PN3)2
Sr
2.00 · 18.2%
Y
1.00 · 9.1%
P
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0757
eV/atom
Formation energy
-1.0488
eV/atom
Corrected total energy
-79.9134
eV
Raw total energy
-79.9134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.7970
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

Y3PN5 Sr2PN3 SrN6 P3N5

Computed at

2022-06-24 07:51:05.104887

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: agm004572913).

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 agm004572913
data_agm004572913
_cell_length_a     5.73683
_cell_length_b     5.73683
_cell_length_c     6.91475
_cell_angle_alpha  65.49166
_cell_angle_beta   65.49166
_cell_angle_gamma  60.00000
_cell_volume       173.00337
_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
  Sr1 Sr 0.79505 0.79505 0.61486 1.00000
  Sr2 Sr 0.20495 0.20495 0.38514 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  P1 P 0.41812 0.41812 0.74562 1.00000
  P2 P 0.58188 0.58188 0.25438 1.00000
  N1 N 0.73859 0.73859 0.25975 1.00000
  N2 N 0.26308 0.73859 0.25975 1.00000
  N3 N 0.73859 0.26308 0.25975 1.00000
  N4 N 0.26141 0.73692 0.74025 1.00000
  N5 N 0.73692 0.26141 0.74025 1.00000
  N6 N 0.26141 0.26141 0.74025 1.00000
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