W2(OF3)3

Alexandria ALEX

Alex-ID: agm005276273 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula

W2(OF3)3

Alex-ID

agm005276273

Elements

Sites

Space group

P2/c (#13)

Crystal system

monoclinic

Volume

475.18

Å³

Cell a

5.4364

Cell b

5.5321

Cell c

16.5663

α angle

72.51

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

W2(OF3)3

4.00 · 14.3%

6.00 · 21.4%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.2642

eV/atom

Formation energy

-2.1826

eV/atom

Corrected total energy

-168.2456

Raw total energy

-146.6279

Electronic Structure

Indirect band gap

0.4936

Direct band gap

0.4936

DOS at Fermi level

-0.6610

Total magnetisation

6.2088

μB

Additional Information

Prototype ID

A2B3C9_301_spg13

Decomposition

WOF4 O2F WF6

Computed at

2023-05-12 03:02:50.822115

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: agm005276273).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005276273
data_agm005276273
_cell_length_a     5.43637
_cell_length_b     5.53206
_cell_length_c     16.56633
_cell_angle_alpha  72.50547
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       475.17571
_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 0.72520 0.11915 0.11781 1.00000
  W2 W 0.27480 0.88085 0.88219 1.00000
  W3 W 0.72520 0.88085 0.38219 1.00000
  W4 W 0.27480 0.11915 0.61781 1.00000
  O1 O 0.62585 0.22380 0.01430 1.00000
  O2 O 0.37415 0.77620 0.98570 1.00000
  O3 O 0.62585 0.77620 0.48570 1.00000
  O4 O 0.37415 0.22380 0.51430 1.00000
  O5 O 0.39832 0.50000 0.25000 1.00000
  O6 O 0.60168 0.50000 0.75000 1.00000
  F1 F 0.82536 0.00000 0.25000 1.00000
  F2 F 0.17464 0.00000 0.75000 1.00000
  F3 F 0.44260 0.91079 0.16446 1.00000
  F4 F 0.55740 0.08921 0.83554 1.00000
  F5 F 0.44260 0.08921 0.33554 1.00000
  F6 F 0.55740 0.91079 0.66446 1.00000
  F7 F 0.56297 0.39291 0.15017 1.00000
  F8 F 0.43703 0.60709 0.84983 1.00000
  F9 F 0.56297 0.60709 0.34983 1.00000
  F10 F 0.43703 0.39291 0.65017 1.00000
  F11 F 0.02133 0.30417 0.10716 1.00000
  F12 F 0.97867 0.69583 0.89284 1.00000
  F13 F 0.02133 0.69583 0.39284 1.00000
  F14 F 0.97867 0.30417 0.60716 1.00000
  F15 F 0.89819 0.82722 0.11443 1.00000
  F16 F 0.10181 0.17278 0.88557 1.00000
  F17 F 0.89819 0.17278 0.38557 1.00000
  F18 F 0.10181 0.82722 0.61443 1.00000

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