material

Zr(MoO4)2

ID:

mp-510456

DOI:

10.17188/1262958


Tags: Zirconium bis(molybdate) - alpha'

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
-2.544 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
3.39 g/cm3

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

Decomposes To
Stable
Band Gap
3.115 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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]
Ni (mp-23) <1 1 1> <0 0 1> 0.000 277.1
Mg (mp-153) <1 1 0> <1 1 0> 0.002 202.9
AlN (mp-661) <0 0 1> <1 0 0> 0.002 195.3
GaN (mp-804) <0 0 1> <0 0 1> 0.002 277.1
BN (mp-984) <1 1 0> <1 0 0> 0.007 234.3
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.007 39.1
Te2W (mp-22693) <1 1 0> <1 1 1> 0.008 223.0
GaN (mp-804) <1 1 0> <1 1 0> 0.010 202.9
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.012 195.3
Ni (mp-23) <1 0 0> <1 0 0> 0.013 234.3
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.013 202.9
Mg (mp-153) <1 0 1> <0 0 1> 0.013 246.3
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 1> 0.014 148.6
C (mp-48) <1 0 1> <1 1 1> 0.015 297.3
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.015 195.3
InP (mp-20351) <1 1 0> <1 1 1> 0.018 148.6
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.019 202.9
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.020 273.4
BaF2 (mp-1029) <1 1 0> <1 1 1> 0.021 223.0
ZrO2 (mp-2858) <1 0 1> <1 0 1> 0.021 298.4
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.026 297.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.028 273.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.028 273.4
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.029 312.5
GaSe (mp-1943) <1 1 0> <1 0 0> 0.030 117.2
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.032 156.2
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.035 92.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.038 277.1
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.038 117.2
BN (mp-984) <0 0 1> <0 0 1> 0.040 215.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.042 123.1
InP (mp-20351) <1 0 0> <0 0 1> 0.042 246.3
Cu (mp-30) <1 1 0> <1 0 1> 0.043 149.2
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.044 307.9
ZnO (mp-2133) <1 1 1> <1 0 1> 0.045 348.1
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.049 277.1
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.050 123.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.050 123.1
GaP (mp-2490) <1 1 0> <1 0 0> 0.064 351.5
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.065 351.5
C (mp-48) <1 1 1> <1 0 0> 0.065 312.5
Au (mp-81) <1 1 0> <0 0 1> 0.066 123.1
KCl (mp-23193) <1 1 1> <0 0 1> 0.066 215.5
GaN (mp-804) <1 0 1> <0 0 1> 0.069 246.3
Te2Mo (mp-602) <1 0 0> <1 1 1> 0.070 223.0
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.071 156.2
MgO (mp-1265) <1 1 0> <1 0 0> 0.073 78.1
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.076 223.0
Ag (mp-124) <1 1 0> <0 0 1> 0.077 123.1
ZnO (mp-2133) <1 0 0> <1 1 1> 0.078 223.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
89 33 8 0 0 0
33 89 8 -0 0 0
8 8 13 0 0 0
0 -0 0 7 0 0
0 0 0 0 7 0
0 0 0 0 0 28
Compliance Tensor Sij (10-12Pa-1)
13.3 -4.4 -5.4 -0.8 0 0
-4.4 13.3 -5.4 0.8 0 0
-5.4 -5.4 83 0 0 0
-0.8 0.8 0 143.9 0 0
0 0 0 0 143.9 -1.6
0 0 0 0 -1.6 35.5
Shear Modulus GV
18 GPa
Bulk Modulus KV
32 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
13 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
22 GPa
Elastic Anisotropy
5.32
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
24
U Values
Mo: 4.38 eV
Pseudopotentials
VASP PAW: O Zr_sv Mo_pv
Final Energy/Atom
-7.7333 eV
Corrected Energy
-97.7472 eV
-97.7472 eV = -85.0668 eV (uncorrected energy) - 7.0620 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 59999

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)