W(CO)6
Alexandria ALEXAlex-ID: agm005249523 · Space group: Pnma (#62)
Basic Information
Formula
W(CO)6
Alex-ID
agm005249523
Elements
3
Sites
52
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,011.78
ų
Cell a
6.7347
Å
Cell b
11.9149
Å
Cell c
12.6088
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
W(CO)6
C
24.00 · 46.2%
W
4.00 · 7.7%
O
24.00 · 46.2%
Energy & Stability
Energy above hull
0.4729
eV/atom
Formation energy
-0.8172
eV/atom
Corrected total energy
-434.6757
eV
Raw total energy
-400.4167
eV
Electronic Structure
Indirect band gap
2.8917
eV
Direct band gap
2.8917
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3712
μB
Additional Information
Prototype ID
AB6C6_31_spg62
Decomposition
CO2 C WO2
Computed at
2022-12-04 05:50:54
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: agm005249523).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005249523
data_agm005249523
_cell_length_a 6.73474
_cell_length_b 11.91489
_cell_length_c 12.60878
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1011.77509
_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
C1 C 0.94274 0.37478 0.77577 1.00000
C2 C 0.67960 0.62626 0.52922 1.00000
C3 C 0.55726 0.12522 0.27577 1.00000
C4 C 0.68140 0.75000 0.21850 1.00000
C5 C 0.31860 0.25000 0.78150 1.00000
C6 C 0.32040 0.37374 0.47078 1.00000
C7 C 0.69702 0.25000 0.46337 1.00000
C8 C 0.80298 0.25000 0.96337 1.00000
C9 C 0.19702 0.75000 0.03663 1.00000
C10 C 0.18140 0.25000 0.28150 1.00000
C11 C 0.17960 0.37374 0.97078 1.00000
C12 C 0.94274 0.12522 0.77577 1.00000
C13 C 0.05726 0.87478 0.22423 1.00000
C14 C 0.82040 0.62626 0.02922 1.00000
C15 C 0.44274 0.62522 0.72423 1.00000
C16 C 0.05726 0.62522 0.22423 1.00000
C17 C 0.30298 0.75000 0.53663 1.00000
C18 C 0.82040 0.87374 0.02922 1.00000
C19 C 0.55726 0.37478 0.27577 1.00000
C20 C 0.81860 0.75000 0.71850 1.00000
C21 C 0.32040 0.12626 0.47078 1.00000
C22 C 0.17960 0.12626 0.97078 1.00000
C23 C 0.67960 0.87374 0.52922 1.00000
C24 C 0.44274 0.87478 0.72423 1.00000
W1 W 0.93848 0.75000 0.12723 1.00000
W2 W 0.06152 0.25000 0.87277 1.00000
W3 W 0.56152 0.75000 0.62723 1.00000
W4 W 0.43848 0.25000 0.37277 1.00000
O1 O 0.74406 0.94256 0.47401 1.00000
O2 O 0.84172 0.25000 0.51327 1.00000
O3 O 0.25594 0.05744 0.52599 1.00000
O4 O 0.24406 0.44256 0.02599 1.00000
O5 O 0.15828 0.75000 0.48673 1.00000
O6 O 0.34172 0.75000 0.98673 1.00000
O7 O 0.74406 0.55744 0.47401 1.00000
O8 O 0.53787 0.75000 0.26952 1.00000
O9 O 0.75594 0.55744 0.97401 1.00000
O10 O 0.46213 0.25000 0.73048 1.00000
O11 O 0.37681 0.94474 0.77751 1.00000
O12 O 0.87681 0.05526 0.72249 1.00000
O13 O 0.62319 0.05526 0.22249 1.00000
O14 O 0.87681 0.44474 0.72249 1.00000
O15 O 0.75594 0.94256 0.97401 1.00000
O16 O 0.25594 0.44256 0.52599 1.00000
O17 O 0.12319 0.55526 0.27751 1.00000
O18 O 0.12319 0.94474 0.27751 1.00000
O19 O 0.65828 0.25000 0.01327 1.00000
O20 O 0.62319 0.44474 0.22249 1.00000
O21 O 0.24406 0.05744 0.02599 1.00000
O22 O 0.96213 0.75000 0.76952 1.00000
O23 O 0.37681 0.55526 0.77751 1.00000
O24 O 0.03787 0.25000 0.23048 1.00000
