material

W3O7F

ID:

mp-765184

DOI:

10.17188/1295790


Material Details

Final Magnetic Moment
3.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Ferri
Formation Energy / Atom
-2.147 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.048 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
8.22 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
W18O49 + WOF3 + WO2
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Cmmm [65]
Hall
-C 2 2
Point Group
mmm
Crystal System
orthorhombic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.010 212.8
MoS2 (mp-1434) <1 0 0> <0 1 0> 0.017 272.6
C (mp-48) <0 0 1> <0 0 1> 0.022 141.9
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.023 249.2
WS2 (mp-224) <1 0 0> <0 1 0> 0.028 272.6
YAlO3 (mp-3792) <0 1 0> <0 1 0> 0.037 272.6
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.039 141.9
ZrO2 (mp-2858) <1 1 -1> <0 1 0> 0.040 272.6
NdGaO3 (mp-3196) <0 1 0> <0 1 0> 0.044 297.4
CsI (mp-614603) <1 1 1> <0 0 1> 0.044 212.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.048 70.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.049 70.9
C (mp-48) <1 0 0> <1 0 0> 0.050 172.9
Si (mp-149) <1 1 0> <0 1 0> 0.064 297.4
BN (mp-984) <0 0 1> <0 1 0> 0.065 272.6
CeO2 (mp-20194) <1 1 0> <0 1 0> 0.071 297.4
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.078 212.8
Si (mp-149) <1 1 1> <1 0 0> 0.081 259.3
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.083 302.5
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.085 259.3
CsI (mp-614603) <1 0 0> <1 0 1> 0.087 249.2
CdS (mp-672) <0 0 1> <0 0 1> 0.087 212.8
SiC (mp-7631) <0 0 1> <1 0 0> 0.088 216.1
C (mp-48) <1 1 0> <0 1 0> 0.091 99.1
GaP (mp-2490) <1 1 0> <0 1 0> 0.091 297.4
SiC (mp-11714) <0 0 1> <1 0 0> 0.094 216.1
MoS2 (mp-1434) <1 0 1> <0 1 0> 0.097 272.6
ZnO (mp-2133) <1 1 0> <0 1 0> 0.099 272.6
Au (mp-81) <1 1 1> <1 0 0> 0.110 302.5
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.110 249.2
Mg (mp-153) <0 0 1> <0 0 1> 0.129 70.9
GaN (mp-804) <0 0 1> <0 0 1> 0.135 70.9
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.142 141.9
LiF (mp-1138) <1 1 0> <1 0 0> 0.147 259.3
Cu (mp-30) <1 1 1> <1 0 1> 0.156 249.2
Ni (mp-23) <1 1 1> <0 1 0> 0.161 322.2
Ni (mp-23) <1 0 0> <1 0 1> 0.166 249.2
GaP (mp-2490) <1 1 1> <1 0 0> 0.166 259.3
CaF2 (mp-2741) <1 1 0> <0 1 0> 0.170 297.4
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.175 166.1
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.180 212.8
DyScO3 (mp-31120) <1 0 0> <0 1 0> 0.185 272.6
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.191 86.4
KCl (mp-23193) <1 1 0> <1 0 0> 0.193 172.9
CdS (mp-672) <1 0 1> <0 1 0> 0.195 99.1
CeO2 (mp-20194) <1 0 0> <0 1 0> 0.196 148.7
Si (mp-149) <1 0 0> <0 1 0> 0.197 148.7
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.200 70.9
Ag (mp-124) <1 1 1> <1 0 0> 0.209 302.5
Te2W (mp-22693) <1 0 0> <0 1 0> 0.219 99.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
366 249 59 0 0 0
249 348 13 0 0 0
59 13 710 0 0 0
0 0 0 55 0 0
0 0 0 0 60 0
0 0 0 0 0 124
Compliance Tensor Sij (10-12Pa-1)
5.4 -3.9 -0.4 0 0 0
-3.9 5.6 0.2 0 0 0
-0.4 0.2 1.4 0 0 0
0 0 0 18.1 0 0
0 0 0 0 16.6 0
0 0 0 0 0 8
Shear Modulus GV
121 GPa
Bulk Modulus KV
230 GPa
Shear Modulus GR
77 GPa
Bulk Modulus KR
226 GPa
Shear Modulus GVRH
99 GPa
Bulk Modulus KVRH
228 GPa
Elastic Anisotropy
2.89
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NaZr2AgF11 (mp-561400) 0.5736 0.000 4
NaZr2CuF11 (mp-559126) 0.7290 0.000 4
U3O8 (mp-698) 0.3723 0.003 2
U3O8 (mp-559906) 0.4953 0.002 2
U3O8 (mp-560402) 0.4040 0.006 2
W3O8 (mp-715557) 0.3711 0.011 2
W3O8 (mp-19066) 0.3005 0.022 2
Ta3O7F (mp-753747) 0.3421 0.000 3
Nb3O7F (mp-753459) 0.3313 0.029 3
Nb5O12F (mp-759636) 0.6243 0.045 3
W5O12F (mp-767560) 0.3541 0.052 3
Sb3O7F (mp-753495) 0.2481 0.039 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
W: 6.2 eV
Pseudopotentials
VASP PAW: W_pv O F
Final Energy/Atom
-7.3181 eV
Corrected Energy
-98.4679 eV
-98.4679 eV = -80.4989 eV (uncorrected energy) - 13.0530 eV (MP Advanced Correction) - 4.9160 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)