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
Non-magnetic
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

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:
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)
0.54111 0.46604 -0.82652 -0.17220 -0.39064 -0.76484
-0.76484 0.23883 -0.12979 0.07251 -0.17220 0.46604
-0.39064 0.07251 -0.36993 -0.12979 -0.82652 -0.17220
Piezoelectric Modulus ‖eijmax
1.52170 C/m2
Crystallographic Direction vmax
-0.90907
0.09792
-0.40496

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.25 -0.31 0.20
-0.31 5.48 0.33
0.20 0.33 5.59
Dielectric Tensor εij (total)
20.00 -7.07 3.38
-7.07 24.03 7.15
3.38 7.15 27.27
Polycrystalline dielectric constant εpoly
(electronic contribution)
1.81
Polycrystalline dielectric constant εpoly
(total)
1.81
Refractive Index n
1.35
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YAg(WO4)2 (mvc-653) 0.6403 0.004 4
YMn(WO4)2 (mvc-703) 0.5384 0.030 4
InAg(WO4)2 (mp-614383) 0.6067 0.018 4
SmTiClO3 (mp-555184) 0.6275 0.000 4
Na2MoSeO6 (mp-567030) 0.5308 0.000 4
Bi2O5 (mvc-8880) 0.6771 0.201 2
WO2 (mvc-5965) 0.6269 0.114 2
CrN2 (mvc-13461) 0.6795 0.516 2
NbO2 (mp-557057) 0.6429 0.000 2
NbO2 (mp-821) 0.6320 0.005 2
LuTaO4 (mp-5489) 0.5663 0.000 3
GdAsO3 (mp-753953) 0.4287 0.050 3
NbBiO4 (mp-23413) 0.4672 0.005 3
LuWO4 (mp-772271) 0.5592 0.020 3
SbOF (mp-753661) 0.5478 0.057 3
LaTaZnCrO6 (mvc-9887) 0.7294 0.144 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
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)