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Sr2PWN5

Alexandria ALEX

Alex-ID: agm005162671 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Sr2PWN5
Alex-ID
agm005162671
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
254.78
ų
Cell a
3.1189
Å
Cell b
7.2728
Å
Cell c
11.4995
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2PWN5
Sr
4.00 · 22.2%
P
2.00 · 11.1%
W
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0928
eV/atom
Formation energy
-0.8873
eV/atom
Corrected total energy
-138.9796
eV
Raw total energy
-138.9796
eV

Electronic Structure

Indirect band gap
1.5679
eV
Direct band gap
1.6549
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_218_spg36

Decomposition

SrP2WN6 Sr2PN3 W2N3 SrN6

Computed at

2023-01-16 21:54:34.087070

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: agm005162671).

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 agm005162671
data_agm005162671
_cell_length_a     3.11891
_cell_length_b     7.27275
_cell_length_c     11.49954
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.38174
_cell_volume       254.77732
_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 0.86107 0.72213 0.82821 1.00000
  Sr2 Sr 0.08840 0.17679 0.65929 1.00000
  Sr3 Sr 0.13893 0.27787 0.32821 1.00000
  Sr4 Sr 0.91160 0.82321 0.15929 1.00000
  P1 P 0.56154 0.12309 0.91897 1.00000
  P2 P 0.43846 0.87691 0.41897 1.00000
  W1 W 0.78810 0.57621 0.54352 1.00000
  W2 W 0.21190 0.42379 0.04352 1.00000
  N1 N 0.33504 0.67008 0.00601 1.00000
  N2 N 0.67881 0.35762 0.91543 1.00000
  N3 N 0.50527 0.01055 0.80065 1.00000
  N4 N 0.29511 0.59022 0.65155 1.00000
  N5 N 0.95307 0.90613 0.50033 1.00000
  N6 N 0.66496 0.32992 0.50601 1.00000
  N7 N 0.32119 0.64238 0.41543 1.00000
  N8 N 0.49473 0.98945 0.30065 1.00000
  N9 N 0.70489 0.40978 0.15155 1.00000
  N10 N 0.04693 0.09387 0.00033 1.00000
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