material

Zn2Mo3O8

ID:

mvc-16413

DOI:

10.17188/1319814


Tags: Dizinc trimolybdate(IV) Dizinc octaoxotrimolybdate(IV) High pressure experimental phase Dizinc trimolybdenum(IV) oxide

Material Details

Final Magnetic Moment
12.000 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
-1.948 eV

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

Energy Above Hull / Atom
0.093 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
5.55 g/cm3

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

Decomposes To
MoO2 + ZnO
Band Gap
1.531 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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
Crystal System
hexagonal

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 102.7
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 239.5
AlN (mp-661) <0 0 1> <0 0 1> 34.2
AlN (mp-661) <1 0 0> <1 0 0> 239.6
AlN (mp-661) <1 0 1> <1 0 0> 299.5
AlN (mp-661) <1 1 0> <1 1 1> 109.2
CeO2 (mp-20194) <1 0 0> <0 0 1> 239.5
CeO2 (mp-20194) <1 1 0> <0 0 1> 171.1
GaAs (mp-2534) <1 1 1> <0 0 1> 239.5
BaF2 (mp-1029) <1 0 0> <1 0 0> 119.8
BaF2 (mp-1029) <1 1 0> <0 0 1> 273.7
GaN (mp-804) <0 0 1> <1 0 0> 179.7
GaN (mp-804) <1 0 0> <1 0 0> 299.5
GaN (mp-804) <1 0 1> <0 0 1> 136.9
GaN (mp-804) <1 1 0> <0 0 1> 171.1
GaN (mp-804) <1 1 1> <0 0 1> 239.5
SiO2 (mp-6930) <1 0 0> <1 1 1> 109.2
KCl (mp-23193) <1 0 0> <1 0 0> 119.8
DyScO3 (mp-31120) <0 0 1> <0 0 1> 308.0
DyScO3 (mp-31120) <0 1 0> <0 0 1> 171.1
DyScO3 (mp-31120) <0 1 1> <1 1 1> 109.2
InAs (mp-20305) <1 0 0> <1 0 0> 119.8
InAs (mp-20305) <1 1 0> <0 0 1> 273.7
ZnSe (mp-1190) <1 1 1> <0 0 1> 239.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 239.6
KTaO3 (mp-3614) <1 1 1> <0 0 1> 239.5
CdS (mp-672) <0 0 1> <0 0 1> 136.9
Te2W (mp-22693) <0 0 1> <1 0 0> 179.7
Te2W (mp-22693) <1 0 0> <1 0 0> 299.5
YVO4 (mp-19133) <0 0 1> <1 0 0> 299.5
YVO4 (mp-19133) <1 0 0> <0 0 1> 136.9
YVO4 (mp-19133) <1 0 1> <1 1 0> 207.5
TePb (mp-19717) <1 0 0> <1 0 0> 179.7
TePb (mp-19717) <1 1 1> <1 0 0> 299.5
Te2Mo (mp-602) <0 0 1> <1 0 1> 206.9
Te2Mo (mp-602) <1 0 1> <0 0 1> 171.1
GaSe (mp-1943) <0 0 1> <0 0 1> 239.5
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 239.6
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 136.9
CdTe (mp-406) <1 0 0> <1 0 0> 179.7
CdTe (mp-406) <1 1 1> <0 0 1> 239.5
BN (mp-984) <0 0 1> <0 0 1> 102.7
BN (mp-984) <1 1 0> <1 0 0> 299.5
SiC (mp-7631) <0 0 1> <1 0 0> 299.5
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 308.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 102.7
TiO2 (mp-2657) <1 0 1> <1 1 0> 103.7
C (mp-66) <1 0 0> <1 1 1> 218.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 239.5
MoS2 (mp-1434) <1 0 0> <1 1 0> 207.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
267 112 83 -0 -0 0
112 267 83 -0 0 0
83 83 146 -0 0 0
-0 -0 -0 22 0 -0
0 0 0 0 22 -0
0 0 0 0 -0 77
Compliance Tensor Sij (10-12Pa-1)
5 -1.5 -2 0 0 0
-1.5 5 -2 0 0 0
-2 -2 9.1 0 0 0
0 0 0 46 0 0
0 0 0 0 46 0
0 0 0 0 0 12.9
Shear Modulus GV
51 GPa
Bulk Modulus KV
137 GPa
Shear Modulus GR
36 GPa
Bulk Modulus KR
122 GPa
Shear Modulus GVRH
44 GPa
Bulk Modulus KVRH
130 GPa
Elastic Anisotropy
2.13
Poisson's Ratio
0.35

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HoMg(SbO3)2 (mvc-9879) 0.4890 0.289 4
LiYMo3O8 (mp-19431) 0.4429 0.049 4
Li2Mg3Ti6O16 (mp-758770) 0.4767 0.015 4
Li2Zn3(Ge3O8)2 (mp-772981) 0.4273 0.000 4
Li2V3O3F5 (mp-764201) 0.4097 0.076 4
Mn2O3 (mp-779818) 0.4238 0.070 2
Fe43O64 (mp-705779) 0.5326 0.088 2
Al2O3 (mp-7048) 0.5252 0.009 2
Fe21O32 (mp-698578) 0.4217 0.716 2
Fe5O8 (mp-543082) 0.3778 0.439 2
Ti3Zn2O8 (mvc-7679) 0.1271 0.045 3
Ca2Sn3O8 (mvc-7761) 0.1681 0.053 3
Mg2Ti3O8 (mvc-7568) 0.1415 0.044 3
Mg2Mo3O8 (mp-19139) 0.1472 0.051 3
Zn2Mo3O8 (mp-19216) 0.0692 0.093 3
Li4Nb3Fe3(SbO8)2 (mp-868012) 0.6930 0.064 5
Li7Fe7P6(O8F)3 (mp-997551) 0.5801 0.023 5
Li7V7P6(O8F)3 (mp-763895) 0.6042 0.022 5
Li7Mn7P6(O8F)3 (mp-763896) 0.5889 0.032 5
Li4Mn3Nb3(SbO8)2 (mp-773620) 0.7163 0.084 5
Li2Mg2MnFe(PO4)4 (mp-849669) 0.7104 0.010 6
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
Mo: 4.38 eV
Pseudopotentials
VASP PAW: Zn Mo_pv O
Final Energy/Atom
-6.4411 eV
Corrected Energy
-199.8918 eV
-199.8918 eV = -167.4691 eV (uncorrected energy) - 21.1860 eV (MP Advanced Correction) - 11.2366 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 280130
  • 248083
  • 36174
Submitted by
User remarks:
  • Dizinc trimolybdate(IV)
  • High pressure experimental phase

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)