material

Nd2WO6

ID:

mp-25180

DOI:

10.17188/1200555


Tags: Dineodymium tungsten oxide

Material Details

Final Magnetic Moment
0.000 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-3.246 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
7.14 g/cm3

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

Decomposes To
Stable
Band Gap
3.729 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
P212121 [19]
Hall
P 2ac 2ab
Point Group
222
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 ↑ ↓

  • 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]
LiGaO2 (mp-5854) <1 0 1> <0 1 0> 0.006 224.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.010 154.1
CeO2 (mp-20194) <1 1 0> <0 1 0> 0.015 168.3
Si (mp-149) <1 1 0> <0 1 0> 0.019 168.3
GaN (mp-804) <1 1 1> <0 1 1> 0.022 152.1
LaF3 (mp-905) <1 0 1> <0 1 0> 0.036 280.5
YVO4 (mp-19133) <1 1 1> <0 1 0> 0.049 168.3
ZnSe (mp-1190) <1 1 1> <0 1 1> 0.051 228.2
GaTe (mp-542812) <1 0 0> <1 1 0> 0.052 224.1
AlN (mp-661) <1 0 0> <0 1 0> 0.057 280.5
GaAs (mp-2534) <1 1 1> <0 1 1> 0.058 228.2
Cu (mp-30) <1 1 0> <1 1 0> 0.060 112.1
NdGaO3 (mp-3196) <0 0 1> <0 1 1> 0.063 152.1
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 0.068 56.1
AlN (mp-661) <0 0 1> <0 0 1> 0.069 51.4
InSb (mp-20012) <1 1 1> <0 0 1> 0.083 154.1
Au (mp-81) <1 1 0> <1 1 0> 0.090 224.1
Ge (mp-32) <1 1 1> <0 1 1> 0.091 228.2
Mg (mp-153) <1 1 1> <0 1 1> 0.095 152.1
LiTaO3 (mp-3666) <0 0 1> <0 1 0> 0.098 280.5
CdTe (mp-406) <1 1 1> <0 0 1> 0.103 154.1
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.110 51.4
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.127 219.5
CaF2 (mp-2741) <1 0 0> <0 1 1> 0.130 152.1
GaP (mp-2490) <1 0 0> <0 1 1> 0.133 152.1
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.135 194.0
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.142 291.0
NdGaO3 (mp-3196) <0 1 0> <0 1 0> 0.148 168.3
LiNbO3 (mp-3731) <0 0 1> <0 1 0> 0.155 280.5
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.161 51.4
NdGaO3 (mp-3196) <1 1 0> <0 1 1> 0.163 304.3
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.164 219.5
YAlO3 (mp-3792) <0 0 1> <0 1 0> 0.178 56.1
Ag (mp-124) <1 1 0> <1 1 0> 0.183 224.1
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.189 291.0
C (mp-48) <1 0 0> <0 0 1> 0.194 154.1
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.199 154.1
TePb (mp-19717) <1 1 0> <0 0 1> 0.202 308.3
Fe2O3 (mp-24972) <1 0 0> <0 1 0> 0.204 280.5
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 0.210 256.9
Mg (mp-153) <0 0 1> <1 1 1> 0.213 123.3
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.216 123.3
WS2 (mp-224) <0 0 1> <1 1 1> 0.216 123.3
C (mp-66) <1 1 0> <1 0 0> 0.230 291.0
Ni (mp-23) <1 0 0> <0 1 1> 0.230 304.3
NaCl (mp-22862) <1 1 1> <0 1 1> 0.238 228.2
GaP (mp-2490) <1 1 0> <0 1 0> 0.244 168.3
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.253 109.8
TiO2 (mp-390) <0 0 1> <1 0 1> 0.274 219.5
GaN (mp-804) <1 0 0> <0 1 0> 0.277 168.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
196 81 91 0 0 0
81 186 97 0 0 0
91 97 204 0 0 0
0 0 0 53 0 0
0 0 0 0 60 0
0 0 0 0 0 49
Compliance Tensor Sij (10-12Pa-1)
6.9 -1.9 -2.2 0 0 0
-1.9 7.6 -2.8 0 0 0
-2.2 -2.8 7.2 0 0 0
0 0 0 18.8 0 0
0 0 0 0 16.8 0
0 0 0 0 0 20.4
Shear Modulus GV
54 GPa
Bulk Modulus KV
125 GPa
Shear Modulus GR
53 GPa
Bulk Modulus KR
124 GPa
Shear Modulus GVRH
53 GPa
Bulk Modulus KVRH
125 GPa
Elastic Anisotropy
0.04
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
12
U Values
W: 6.2 eV
Pseudopotentials
VASP PAW: O Nd_3 W_pv
Final Energy/Atom
-8.0843 eV
Corrected Energy
-325.2939 eV
-325.2939 eV = -291.0349 eV (uncorrected energy) - 17.4040 eV (MP Advanced Correction) - 16.8550 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 20934

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)