material

NbBiO4

ID:

mp-863076

DOI:

10.17188/1309812


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
-2.469 eV

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

Energy Above Hull / Atom
0.064 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
6.19 g/cm3

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

Decomposes To
NbBiO4
Band Gap
2.319 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
C2 [5]
Hall
C 2y
Point Group
2
Crystal System
monoclinic

Electronic Structure

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]
MgF2 (mp-1249) <0 0 1> <1 1 -1> 0.004 154.3
MgF2 (mp-1249) <1 1 0> <1 1 -1> 0.005 102.9
WSe2 (mp-1821) <1 0 0> <0 1 0> 0.010 100.2
NdGaO3 (mp-3196) <1 0 1> <0 1 0> 0.013 267.2
Ga2O3 (mp-886) <1 1 0> <1 0 1> 0.015 295.3
C (mp-48) <1 1 0> <1 0 -1> 0.015 234.8
GaSe (mp-1943) <1 1 0> <1 0 -1> 0.022 117.4
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.023 317.1
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.023 317.1
Te2W (mp-22693) <0 1 1> <0 1 1> 0.023 291.3
BN (mp-984) <1 1 0> <1 0 1> 0.026 236.2
Bi2Se3 (mp-541837) <0 0 1> <0 1 1> 0.033 242.7
CdTe (mp-406) <1 1 0> <1 1 -1> 0.035 308.7
InSb (mp-20012) <1 1 0> <1 1 -1> 0.041 308.7
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.041 317.1
SiO2 (mp-6930) <1 0 0> <0 1 0> 0.042 167.0
BN (mp-984) <1 0 0> <1 1 -1> 0.042 154.3
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.045 281.8
InP (mp-20351) <1 0 0> <0 0 1> 0.048 35.2
Si (mp-149) <1 1 1> <1 0 -1> 0.049 156.5
SrTiO3 (mp-4651) <1 0 1> <0 1 0> 0.050 267.2
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.050 70.5
CeO2 (mp-20194) <1 1 1> <1 0 -1> 0.051 156.5
LiGaO2 (mp-5854) <0 0 1> <0 1 1> 0.052 194.2
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.063 176.2
Al2O3 (mp-1143) <0 0 1> <0 1 1> 0.063 242.7
C (mp-66) <1 1 1> <1 0 -1> 0.063 156.5
InSb (mp-20012) <1 0 0> <0 1 0> 0.067 133.6
CaCO3 (mp-3953) <0 0 1> <1 0 -1> 0.071 156.5
TiO2 (mp-2657) <1 1 0> <1 0 -1> 0.072 39.1
Mg (mp-153) <1 1 0> <0 1 0> 0.076 233.8
MoS2 (mp-1434) <1 1 1> <0 1 0> 0.077 233.8
GaN (mp-804) <1 1 0> <0 1 0> 0.079 233.8
CdTe (mp-406) <1 0 0> <0 1 0> 0.081 133.6
WS2 (mp-224) <1 0 0> <1 0 -1> 0.083 313.1
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.085 140.9
Ga2O3 (mp-886) <1 0 -1> <1 1 -1> 0.085 154.3
CdS (mp-672) <0 0 1> <0 1 1> 0.091 242.7
TiO2 (mp-2657) <1 1 1> <1 0 -1> 0.092 117.4
Bi2Te3 (mp-34202) <0 0 1> <1 0 -1> 0.097 156.5
GaN (mp-804) <1 0 1> <1 1 -1> 0.100 154.3
Au (mp-81) <1 0 0> <0 0 1> 0.104 35.2
CdS (mp-672) <1 0 1> <1 1 -1> 0.105 257.2
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.105 213.7
Ge (mp-32) <1 0 0> <1 0 -1> 0.107 234.8
Ag (mp-124) <1 1 1> <1 0 1> 0.108 59.1
Ni (mp-23) <1 1 0> <1 0 1> 0.111 177.2
C (mp-48) <1 0 0> <0 1 0> 0.113 233.8
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.114 176.2
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.120 267.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
165 84 87 0 37 0
84 91 50 0 20 0
87 50 93 0 10 0
0 0 0 14 0 -12
37 20 10 0 32 0
0 0 0 -12 0 8
Compliance Tensor Sij (10-12Pa-1)
20.6 -8.5 -13.2 0 -14.3 0
-8.5 20.8 -3 0 -2.2 0
-13.2 -3 23.7 0 9.7 0
0 0 0 -241.2 0 -367
-14.3 -2.2 9.7 0 46 0
0 0 0 -367 0 -432.1
Shear Modulus GV
19 GPa
Bulk Modulus KV
88 GPa
Shear Modulus GR
-10 GPa
Bulk Modulus KR
64 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
76 GPa
Elastic Anisotropy
-14.46
Poisson's Ratio
0.47

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 1.26474 0.00000 0.00000
0.68190 1.36421 1.46475 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -1.15248 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
2.11460 C/m2
Crystallographic Direction vmax
-0.00000
-1.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.86 0.00 -0.96
0.00 4.87 0.00
-0.96 0.00 5.58
Dielectric Tensor εij (total)
33.23 0.00 -18.19
0.00 11.42 0.00
-18.19 0.00 26.51
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.44
Polycrystalline dielectric constant εpoly
(total)
23.72
Refractive Index n
2.33
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
GeWO4 (mp-770578) 0.4331 0.194 3
MnMoO4 (mp-19455) 0.4388 0.005 3
CdWO4 (mp-19387) 0.4601 0.000 3
ZnMoO4 (mp-1095420) 0.4686 0.000 3
NbBiO4 (mp-23413) 0.3989 0.005 3
InAg(WO4)2 (mp-614383) 0.5025 0.018 4
InCu(MoO4)2 (mp-618075) 0.4779 0.038 4
NaIn(WO4)2 (mp-25649) 0.5059 0.000 4
Ca2TeWO6 (mvc-6433) 0.4878 0.159 4
YAg(WO4)2 (mvc-653) 0.4532 0.008 4
WN2 (mp-755880) 0.6409 0.144 2
IrC2 (mp-1077889) 0.6349 1.303 2
ReN2 (mp-1071531) 0.6499 0.111 2
WN2 (mp-776321) 0.5993 0.143 2
GeO2 (mp-20893) 0.4666 1.561 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 Bi O
Final Energy/Atom
-7.6265 eV
Corrected Energy
-48.5681 eV
-48.5681 eV = -45.7590 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)