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HEAS Data Platform · Materials Science Database

WN2OF5

Alexandria ALEX

Alex-ID: agm005258531 · Space group: Cmcm (#63)

Basic Information

Formula
WN2OF5
Alex-ID
agm005258531
Elements
4
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
304.99
ų
Cell a
7.9307
Å
Cell b
7.9307
Å
Cell c
7.8737
Å
α angle
90.00
°
β angle
90.00
°
γ angle
141.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
WN2OF5
W
2.00 · 11.1%
N
4.00 · 22.2%
O
2.00 · 11.1%
F
10.00 · 55.6%

Energy & Stability

Energy above hull
1.2865
eV/atom
Formation energy
-0.7792
eV/atom
Corrected total energy
-95.8632
eV
Raw total energy
-85.7566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0191
eV
DOS at Fermi level
3.9246
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC2D5_10_spg63

Decomposition

WOF4 N2O WF6 N2

Computed at

2023-05-07 15:49:50.482139

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: agm005258531).

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 agm005258531
data_agm005258531
_cell_length_a     7.93070
_cell_length_b     7.93070
_cell_length_c     7.87365
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  141.98558
_cell_volume       304.98658
_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
  W1 W 0.61220 0.38780 0.25000 1.00000
  W2 W 0.38780 0.61220 0.75000 1.00000
  N1 N 0.96341 0.03659 0.25000 1.00000
  N2 N 0.03659 0.96341 0.75000 1.00000
  N3 N 0.28474 0.71526 0.25000 1.00000
  N4 N 0.71526 0.28474 0.75000 1.00000
  O1 O 0.48910 0.51090 0.25000 1.00000
  O2 O 0.51090 0.48910 0.75000 1.00000
  F1 F 0.74416 0.25584 0.25000 1.00000
  F2 F 0.25584 0.74416 0.75000 1.00000
  F3 F 0.87532 0.63441 0.07834 1.00000
  F4 F 0.12468 0.36559 0.92166 1.00000
  F5 F 0.12468 0.36559 0.57834 1.00000
  F6 F 0.36559 0.12468 0.42166 1.00000
  F7 F 0.87532 0.63441 0.42166 1.00000
  F8 F 0.63441 0.87532 0.57834 1.00000
  F9 F 0.63441 0.87532 0.92166 1.00000
  F10 F 0.36559 0.12468 0.07834 1.00000
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