material

NiMoO4

ID:

mp-19019

DOI:

10.17188/1193804


Tags: Nickel molybdate - II

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
AFM
Formation Energy / Atom
-1.740 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
5.46 g/cm3

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

Decomposes To
Stable
Band Gap
2.178 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
P2/c [13]
Hall
-P 2yc
Point Group
2/m
Crystal System
monoclinic

Electronic Structure

Topological data for ICSD ID 81060 from Topological Materials Database
Topological Classification
TI*
Subclassification
NLC
* Topological insulator
No Linear Combination of Elementary Band Representations
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%)

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]
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.000 156.8
Mg (mp-153) <0 0 1> <1 0 0> 0.003 114.2
GdScO3 (mp-5690) <1 1 1> <0 0 1> 0.009 214.3
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.009 114.2
WS2 (mp-224) <0 0 1> <1 0 0> 0.010 114.2
SiC (mp-7631) <1 0 0> <0 1 1> 0.011 141.6
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.012 267.9
Ni (mp-23) <1 1 0> <0 1 0> 0.012 69.4
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.013 110.3
Ni (mp-23) <1 1 1> <1 0 0> 0.016 85.7
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.017 69.4
GaSe (mp-1943) <0 0 1> <1 0 0> 0.020 114.2
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.024 156.8
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.024 133.9
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.027 214.3
ZnO (mp-2133) <1 0 1> <0 1 1> 0.034 176.9
LiF (mp-1138) <1 0 0> <0 0 1> 0.035 133.9
CdTe (mp-406) <1 1 0> <0 1 0> 0.037 185.0
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.040 227.6
GaN (mp-804) <1 1 1> <1 1 0> 0.046 183.8
InSb (mp-20012) <1 1 0> <0 1 0> 0.048 185.0
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.049 80.4
ZrO2 (mp-2858) <1 1 -1> <0 1 1> 0.049 318.5
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.052 110.3
CdWO4 (mp-19387) <1 0 0> <0 1 1> 0.054 283.1
Ge (mp-32) <1 0 0> <0 0 1> 0.061 133.9
ZrO2 (mp-2858) <1 1 1> <1 1 0> 0.064 257.3
GaTe (mp-542812) <1 0 -1> <1 1 1> 0.065 227.6
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.068 267.9
GaTe (mp-542812) <0 0 1> <1 1 1> 0.072 227.6
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.076 214.3
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.081 117.6
Fe3O4 (mp-19306) <1 1 0> <0 1 0> 0.085 208.2
SrTiO3 (mp-4651) <0 0 1> <1 1 0> 0.089 183.8
GaSe (mp-1943) <1 0 1> <1 1 1> 0.091 136.5
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.092 110.3
TeO2 (mp-2125) <1 0 1> <1 0 1> 0.096 78.4
MgAl2O4 (mp-3536) <1 1 1> <1 0 0> 0.096 114.2
TePb (mp-19717) <1 1 0> <0 1 0> 0.096 185.0
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 0.097 254.4
Mg (mp-153) <1 1 1> <1 1 0> 0.099 183.8
GaTe (mp-542812) <1 0 0> <1 0 0> 0.102 314.2
TiO2 (mp-2657) <1 1 1> <0 1 1> 0.105 318.5
LaF3 (mp-905) <1 1 0> <1 1 0> 0.107 183.8
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.107 227.6
GaAs (mp-2534) <1 0 0> <0 0 1> 0.110 133.9
BN (mp-984) <1 0 0> <0 1 0> 0.110 115.6
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.111 142.8
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.115 273.1
C (mp-48) <1 0 1> <0 1 0> 0.115 161.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
279 104 104 0 25 0
104 222 106 0 -4 0
104 106 209 0 8 0
0 0 0 36 0 -25
25 -4 8 0 81 0
0 0 0 -25 0 71
Compliance Tensor Sij (10-12Pa-1)
4.9 -1.5 -1.6 0 -1.4 0
-1.5 6.5 -2.5 0 1 0
-1.6 -2.5 6.9 0 -0.3 0
0 0 0 37.6 0 13.6
-1.4 1 -0.3 0 12.8 0
0 0 0 13.6 0 19.1
Shear Modulus GV
64 GPa
Bulk Modulus KV
148 GPa
Shear Modulus GR
49 GPa
Bulk Modulus KR
146 GPa
Shear Modulus GVRH
57 GPa
Bulk Modulus KVRH
147 GPa
Elastic Anisotropy
1.50
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
V5Fe3O16 (mp-690125) 0.1868 0.053 3
CoWO4 (mp-558395) 0.1642 0.000 3
MgWO4 (mp-18875) 0.1611 0.000 3
NiWO4 (mp-25094) 0.1752 0.000 3
CoMoO4 (mp-19435) 0.0778 0.114 3
Li2W(OF2)2 (mp-772400) 0.3148 0.000 4
InCu(WO4)2 (mp-689442) 0.2832 0.037 4
LiV2OF5 (mp-765917) 0.3127 0.211 4
AlCo(WO4)2 (mvc-670) 0.3248 0.185 4
YMo(WO4)2 (mvc-742) 0.3097 0.054 4
GeO2 (mp-10913) 0.4013 0.041 2
TiO2 (mvc-11500) 0.4146 0.074 2
SnO2 (mp-12978) 0.4074 0.018 2
CeSe2 (mp-1080851) 0.3996 0.127 2
TiO2 (mp-1439) 0.3871 0.032 2
Li4ZrNb(TeO6)2 (mp-756177) 0.6694 0.058 5
SrLaMnRuO6 (mp-39239) 0.7283 0.084 5
LaZnCrWO6 (mvc-9890) 0.7008 0.399 5
NaLiV(OF)2 (mp-764851) 0.7157 0.078 5
LaZnFeCoO6 (mvc-9020) 0.7213 0.406 5
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
Ni: 6.2 eV
Mo: 4.38 eV
Pseudopotentials
VASP PAW: Ni_pv Mo_pv O
Final Energy/Atom
-6.3921 eV
Corrected Energy
-93.7140 eV
-93.7140 eV = -76.7057 eV (uncorrected energy) - 11.3900 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 81060
Submitted by
User remarks:
  • Nickel molybdate - II

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)