material

NbInO4

ID:

mp-9595

DOI:

10.17188/1313361


Tags: Indium niobium 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
NM
Formation Energy / Atom
-2.635 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
5.95 g/cm3

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

Decomposes To
Stable
Band Gap
3.065 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 100695 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations

Band Structure and Density of States

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

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

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]
Au (mp-81) <1 1 0> <1 0 0> 0.003 123.2
Te2W (mp-22693) <0 0 1> <1 1 1> 0.007 199.2
LiGaO2 (mp-5854) <1 1 1> <0 1 0> 0.011 334.1
LaF3 (mp-905) <1 0 0> <1 0 1> 0.015 213.2
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.024 215.6
SiC (mp-7631) <1 0 1> <0 1 0> 0.031 334.1
Ag (mp-124) <1 1 0> <1 0 0> 0.031 123.2
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.033 240.7
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.035 154.0
BN (mp-984) <1 1 0> <1 1 0> 0.036 200.6
GaN (mp-804) <1 0 1> <1 0 1> 0.039 170.6
CdS (mp-672) <1 1 0> <1 0 1> 0.042 298.5
Ni (mp-23) <1 1 0> <0 0 1> 0.052 87.1
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.059 154.0
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.064 215.6
Mg (mp-153) <1 0 1> <1 0 1> 0.067 170.6
LiGaO2 (mp-5854) <1 0 0> <1 1 1> 0.076 249.0
SrTiO3 (mp-4651) <1 0 0> <0 1 1> 0.087 310.1
Te2W (mp-22693) <0 1 0> <1 1 0> 0.089 160.5
C (mp-48) <1 0 0> <0 1 1> 0.090 38.8
SiC (mp-11714) <1 0 1> <1 1 0> 0.098 160.5
TiO2 (mp-390) <1 0 1> <1 1 1> 0.103 199.2
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.106 215.6
MgF2 (mp-1249) <1 1 1> <0 1 0> 0.109 334.1
C (mp-66) <1 0 0> <1 0 1> 0.112 127.9
LiF (mp-1138) <1 0 0> <1 1 0> 0.117 200.6
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.125 215.6
TiO2 (mp-390) <1 0 0> <0 1 0> 0.126 257.0
Mg (mp-153) <1 1 1> <0 1 0> 0.134 179.9
Si (mp-149) <1 0 0> <1 1 0> 0.141 120.3
CeO2 (mp-20194) <1 0 0> <1 1 0> 0.145 120.3
C (mp-48) <0 0 1> <0 1 0> 0.146 179.9
GaP (mp-2490) <1 0 0> <1 1 0> 0.148 120.3
Au (mp-81) <1 0 0> <0 1 1> 0.149 193.8
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.149 154.0
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.153 341.2
Te2W (mp-22693) <1 0 1> <0 0 1> 0.157 203.1
AlN (mp-661) <1 0 1> <1 0 0> 0.158 123.2
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.158 200.6
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.165 145.1
GaSe (mp-1943) <0 0 1> <1 1 0> 0.174 200.6
DyScO3 (mp-31120) <0 1 0> <0 1 1> 0.179 348.9
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.180 154.2
TePb (mp-19717) <1 0 0> <1 1 1> 0.185 298.8
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.190 213.2
CaF2 (mp-2741) <1 0 0> <1 1 0> 0.194 120.3
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.196 320.9
C (mp-48) <1 0 1> <1 0 1> 0.199 255.9
CdS (mp-672) <1 0 1> <1 1 0> 0.210 160.5
BN (mp-984) <1 0 1> <0 0 1> 0.213 203.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
260 101 136 0 -17 0
101 222 133 0 4 0
136 133 235 0 -2 0
0 0 0 48 0 12
-17 4 -2 0 81 0
0 0 0 12 0 61
Compliance Tensor Sij (10-12Pa-1)
5.8 -1 -2.8 0 1.2 0
-1 7 -3.4 0 -0.7 0
-2.8 -3.4 7.8 0 -0.1 0
0 0 0 22 0 -4.4
1.2 -0.7 -0.1 0 12.6 0
0 0 0 -4.4 0 17.3
Shear Modulus GV
61 GPa
Bulk Modulus KV
162 GPa
Shear Modulus GR
56 GPa
Bulk Modulus KR
160 GPa
Shear Modulus GVRH
59 GPa
Bulk Modulus KVRH
161 GPa
Elastic Anisotropy
0.44
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TaInO4 (mp-8979) 0.1297 0.000 3
ScNbO4 (mp-553961) 0.1301 0.000 3
ScTaO4 (mp-558781) 0.1493 0.000 3
MnWO4 (mp-19407) 0.1395 0.000 3
ZnWO4 (mp-18918) 0.1277 0.000 3
LiV3O5F3 (mp-764776) 0.3321 0.047 4
InCu(MoO4)2 (mp-618075) 0.2033 0.037 4
YV(WO4)2 (mvc-706) 0.3670 0.021 4
YMo(WO4)2 (mvc-742) 0.3816 0.055 4
YCr(WO4)2 (mvc-807) 0.3748 0.059 4
NbO2 (mp-821) 0.3946 0.003 2
MgH2 (mp-23711) 0.3710 0.001 2
PbO2 (mp-20633) 0.3586 0.006 2
SnO2 (mp-12978) 0.4062 0.018 2
TiO2 (mp-1439) 0.2674 0.032 2
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
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Nb_pv In_d O
Final Energy/Atom
-7.6075 eV
Corrected Energy
-96.9081 eV
-96.9081 eV = -91.2898 eV (uncorrected energy) - 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
  • 100695
Submitted by
User remarks:
  • Indium niobium oxide

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)