W2(OF2)3

Alexandria ALEX

Alex-ID: agm080994479 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

W2(OF2)3

Alex-ID

agm080994479

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

421.92

Å³

Cell a

7.5872

Cell b

7.7898

Cell c

8.7746

α angle

111.01

β angle

117.22

γ angle

90.06

Composition

Element Composition (atomic fraction)

Composition Info

Formula

W2(OF2)3

4.00 · 18.2%

6.00 · 27.3%

12.00 · 54.5%

Energy & Stability

Energy above hull

0.0146

eV/atom

Formation energy

-2.5810

eV/atom

Corrected total energy

-155.3915

Raw total energy

-133.7737

Electronic Structure

Indirect band gap

3.5538

Direct band gap

3.5630

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C6_902_spg1

Decomposition

W(OF)2 WOF4

Computed at

2025-02-27 00:57:47

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: agm080994479).

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 agm080994479
data_agm080994479
_cell_length_a     7.58721
_cell_length_b     7.78981
_cell_length_c     8.77458
_cell_angle_alpha  111.00539
_cell_angle_beta   117.22089
_cell_angle_gamma  90.06487
_cell_volume       421.92180
_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 0.97836 0.18822 0.26545 1.00000
  W2 W 0.28306 0.58028 0.27274 1.00000
  W3 W 0.55705 0.96572 0.75671 1.00000
  W4 W 0.20815 0.30292 0.78573 1.00000
  O1 O 0.33619 0.77019 0.49250 1.00000
  O2 O 0.14745 0.23906 0.51069 1.00000
  O3 O 0.24406 0.37389 0.02049 1.00000
  O4 O 0.76411 0.11801 0.98496 1.00000
  O5 O 0.35035 0.09908 0.77810 1.00000
  O6 O 0.09727 0.40547 0.26491 1.00000
  F1 F 0.73095 0.81428 0.69835 1.00000
  F2 F 0.06436 0.49424 0.74303 1.00000
  F3 F 0.83641 0.96200 0.22452 1.00000
  F4 F 0.45944 0.71463 0.23796 1.00000
  F5 F 0.96359 0.12947 0.66694 1.00000
  F6 F 0.78465 0.31847 0.30757 1.00000
  F7 F 0.57564 0.09921 0.62073 1.00000
  F8 F 0.49079 0.46095 0.38450 1.00000
  F9 F 0.44778 0.45783 0.85722 1.00000
  F10 F 0.06026 0.65638 0.11585 1.00000
  F11 F 0.13631 0.04859 0.17055 1.00000
  F12 F 0.48384 0.80114 0.84058 1.00000

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