material

W2NCl8

ID:

mp-570568

DOI:

10.17188/1275792


Tags: Ditungsten nitride octachloride

Material Details

Final Magnetic Moment
1.000 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-1.292 eV

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

Energy Above Hull / Atom
0.000 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
3.52 g/cm3

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

Decomposes To
Stable
Band Gap
0.157 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
P1 [2]
Hall
-P 1
Point Group
1
Crystal System
triclinic

Band Structure

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

sign indicates spin ↑ ↓

  • 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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
InAs (mp-20305) <1 1 0> <0 0 1> -0.001 269.6
ZnTe (mp-2176) <1 1 0> <0 0 1> -0.001 269.6
Cu (mp-30) <1 0 0> <0 0 1> -0.000 314.6
BN (mp-984) <1 1 0> <0 0 1> -0.000 134.8
MoSe2 (mp-1634) <1 0 1> <0 1 1> 0.000 261.8
TiO2 (mp-2657) <1 0 0> <0 1 -1> 0.000 193.2
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.001 314.6
Ge (mp-32) <1 1 1> <1 0 0> 0.001 285.9
C (mp-48) <1 0 1> <0 0 1> 0.001 179.8
GaAs (mp-2534) <1 1 1> <1 0 0> 0.001 285.9
Al2O3 (mp-1143) <0 0 1> <0 1 -1> 0.001 322.0
SiC (mp-11714) <1 1 0> <0 0 1> 0.001 269.6
LiAlO2 (mp-3427) <1 1 0> <0 1 1> 0.001 327.2
CdSe (mp-2691) <1 1 0> <0 0 1> 0.002 269.6
BaTiO3 (mp-5986) <1 1 0> <1 -1 0> 0.002 312.8
GaSb (mp-1156) <1 1 0> <0 0 1> 0.002 269.6
BN (mp-984) <0 0 1> <0 0 1> 0.002 224.7
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.003 140.6
GaN (mp-804) <0 0 1> <1 0 -1> 0.003 304.3
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.003 285.9
LiF (mp-1138) <1 1 0> <1 -1 0> 0.004 187.7
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.004 314.6
PbSe (mp-2201) <1 1 0> <0 0 1> 0.004 269.6
AlN (mp-661) <0 0 1> <0 0 1> 0.004 314.6
WSe2 (mp-1821) <0 0 1> <1 0 -1> 0.004 182.6
MoSe2 (mp-1634) <0 0 1> <1 0 -1> 0.004 182.6
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.005 224.7
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.005 134.8
MgO (mp-1265) <1 1 0> <1 0 0> 0.005 285.9
TiO2 (mp-390) <1 0 0> <0 1 1> 0.006 261.8
Ni (mp-23) <1 1 1> <1 1 -1> 0.006 319.6
CaCO3 (mp-3953) <0 0 1> <1 -1 0> 0.006 312.8
BaTiO3 (mp-5986) <1 0 0> <1 0 -1> 0.007 304.3
Mg (mp-153) <1 0 0> <1 0 -1> 0.007 182.6
SiC (mp-7631) <0 0 1> <0 1 -1> 0.007 257.6
C (mp-66) <1 1 1> <1 -1 0> 0.007 312.8
SiC (mp-11714) <0 0 1> <0 1 -1> 0.007 257.6
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.008 212.5
Ga2O3 (mp-886) <1 0 0> <0 1 -1> 0.008 128.8
MgF2 (mp-1249) <1 0 1> <0 1 -1> 0.008 322.0
LiF (mp-1138) <1 0 0> <1 -1 -1> 0.009 220.8
GaN (mp-804) <1 0 1> <1 0 -1> 0.009 243.5
CdWO4 (mp-19387) <1 1 1> <0 1 -1> 0.009 257.6
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.009 143.0
LiAlO2 (mp-3427) <0 0 1> <1 -1 -1> 0.010 220.8
GdScO3 (mp-5690) <0 1 0> <0 1 1> 0.010 130.9
ZrO2 (mp-2858) <1 1 -1> <1 0 -1> 0.011 182.6
ZrO2 (mp-2858) <0 0 1> <1 -1 -1> 0.011 220.8
InSb (mp-20012) <1 1 0> <1 0 0> 0.012 190.6
C (mp-66) <1 0 0> <0 0 1> 0.012 314.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
3 1 2 -0 0 0
1 4 1 -0 -0 -0
2 1 39 -0 -0 0
-0 -0 -0 0 0 0
0 -0 -0 0 1 -0
0 -0 0 0 -0 -0
Compliance Tensor Sij (10-12Pa-1)
353.7 -46 -17.8 -69.1 66.5 732.2
-46 199.6 6 165.1 -101.6 -1201.6
-17.8 6 25.6 7 22.5 78.7
-69.1 165.1 7 2042.3 59.7 762.1
66.5 -101.6 22.5 59.7 1632.6 -1684.1
732.2 -1201.6 78.7 762.1 -1684.1 -13128.3
Shear Modulus GV
3 GPa
Bulk Modulus KV
6 GPa
Shear Modulus GR
-1 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
1 GPa
Bulk Modulus KVRH
4 GPa
Elastic Anisotropy
-29.39
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
72
U Values
--
Pseudopotentials
VASP PAW: W_pv N Cl
Final Energy/Atom
-5.2827 eV
Corrected Energy
-58.1093 eV
-58.1093 eV = -58.1093 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 415768

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)