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Sr5P2NF

Alexandria ALEX

Alex-ID: agm005152176 · Space group: Immm (#71)

Basic Information

Formula
Sr5P2NF
Alex-ID
agm005152176
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
270.20
ų
Cell a
4.9262
Å
Cell b
7.4261
Å
Cell c
8.6261
Å
α angle
115.50
°
β angle
106.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5P2NF
Sr
5.00 · 55.6%
P
2.00 · 22.2%
N
1.00 · 11.1%
F
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2637
eV/atom
Formation energy
-1.2421
eV/atom
Corrected total energy
-39.8192
eV
Raw total energy
-39.8192
eV

Electronic Structure

Indirect band gap
0.0635
eV
Direct band gap
0.1155
eV
DOS at Fermi level
1.2506
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_40_spg71

Decomposition

Sr3P2 Sr2NF

Computed at

2023-01-17 02:56:28.434218

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: agm005152176).

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 agm005152176
data_agm005152176
_cell_length_a     4.92619
_cell_length_b     7.42606
_cell_length_c     8.62609
_cell_angle_alpha  115.49562
_cell_angle_beta   106.59113
_cell_angle_gamma  90.00000
_cell_volume       270.20353
_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 0.64096 0.91168 0.28193 1.00000
  Sr2 Sr 0.35904 0.08832 0.71807 1.00000
  Sr3 Sr 0.35904 0.62975 0.71807 1.00000
  Sr4 Sr 0.64096 0.37025 0.28193 1.00000
  Sr5 Sr 0.00000 0.00000 0.00000 1.00000
  P1 P 0.20525 0.20525 0.41050 1.00000
  P2 P 0.79475 0.79475 0.58950 1.00000
  N1 N 0.50000 0.00000 0.00000 1.00000
  F1 F 0.00000 0.50000 0.00000 1.00000
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