material

NbBO4
ID:

mp-8615
DOI:

10.17188/1309194

Tags: Niobium tetraoxoborate Behierite-(Nb)

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
-2.965 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
5.03 g/cm3

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

Decomposes To
Stable
Band Gap
2.468 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
I41/amd [141]
Hall
I 4bw 2bw 1bw
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 63202 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]
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.000 80.1
Ni (mp-23) <1 0 0> <0 0 1> 0.001 160.2
Te2W (mp-22693) <1 0 1> <0 0 1> 0.004 200.2
InP (mp-20351) <1 0 0> <0 0 1> 0.007 320.3
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.009 320.3
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.012 140.0
WS2 (mp-224) <1 1 0> <1 0 0> 0.013 315.1
WS2 (mp-224) <1 1 1> <1 0 0> 0.018 315.1
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.049 140.0
Mg (mp-153) <0 0 1> <1 0 0> 0.053 35.0
InP (mp-20351) <1 1 1> <1 0 0> 0.054 245.1
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.062 320.3
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.066 280.1
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.067 200.2
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.067 175.1
Mg (mp-153) <1 0 0> <0 0 1> 0.078 200.2
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.092 200.2
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.093 35.0
WS2 (mp-224) <0 0 1> <1 0 0> 0.094 35.0
NaCl (mp-22862) <1 0 0> <0 0 1> 0.096 160.2
ZnO (mp-2133) <1 0 0> <1 1 1> 0.098 191.0
LiF (mp-1138) <1 1 1> <1 0 1> 0.108 319.1
LiNbO3 (mp-3731) <1 1 0> <1 1 1> 0.109 127.4
PbS (mp-21276) <1 0 0> <0 0 1> 0.118 320.3
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.139 320.3
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.139 212.7
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.147 40.0
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.156 80.1
GaN (mp-804) <0 0 1> <1 1 0> 0.165 247.6
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.166 140.0
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.168 160.2
BN (mp-984) <1 0 1> <1 1 0> 0.206 346.6
SiC (mp-11714) <1 0 0> <1 0 0> 0.216 280.1
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.224 140.0
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.234 265.9
AlN (mp-661) <1 0 0> <1 0 1> 0.241 159.6
ZnO (mp-2133) <1 0 1> <1 0 0> 0.243 140.0
MgO (mp-1265) <1 0 0> <0 0 1> 0.244 160.2
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.255 175.1
Al (mp-134) <1 0 0> <0 0 1> 0.256 80.1
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.259 254.7
CdS (mp-672) <1 0 0> <1 1 0> 0.270 198.0
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.275 346.6
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.280 175.1
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.296 247.6
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.297 105.0
CdS (mp-672) <0 0 1> <1 0 0> 0.306 140.0
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.317 175.1
C (mp-66) <1 0 0> <0 0 1> 0.335 200.2
CdSe (mp-2691) <1 1 1> <0 0 1> 0.340 200.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
597 176 176 0 0 0
176 484 33 0 0 0
176 33 484 0 0 0
0 0 0 78 0 0
0 0 0 0 140 0
0 0 0 0 0 140
Compliance Tensor Sij (10-12Pa-1)
2.1 -0.7 -0.7 0 0 0
-0.7 2.3 0.1 0 0 0
-0.7 0.1 2.3 0 0 0
0 0 0 12.8 0 0
0 0 0 0 7.2 0
0 0 0 0 0 7.2
Shear Modulus GV
150 GPa
Bulk Modulus KV
259 GPa
Shear Modulus GR
132 GPa
Bulk Modulus KR
245 GPa
Shear Modulus GVRH
141 GPa
Bulk Modulus KVRH
252 GPa
Elastic Anisotropy
0.74
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CrBiO4 (mp-775434) 0.1221 0.052 3
GdAsO4 (mp-776200) 0.1509 0.000 3
TbAsO4 (mp-3248) 0.1559 0.000 3
SmAsO4 (mp-12929) 0.1274 0.000 3
TaBO4 (mp-4624) 0.0468 0.000 3
CaU(PO4)2 (mp-9360) 0.5150 0.000 4
Cr2AgBiO8 (mp-565669) 0.5167 0.011 4
SrP2(HO)4 (mp-24297) 0.5515 0.014 4
P2H4PbO4 (mp-24298) 0.5709 0.048 4
Ca2BAsO8 (mp-1095596) 0.5133 0.242 4
TlCl2 (mp-27205) 0.5321 0.000 2
TlBr2 (mp-27398) 0.4451 0.000 2
InI2 (mp-29312) 0.4660 0.000 2
InBr2 (mp-568108) 0.4323 0.000 2
GaCl2 (mp-568848) 0.4548 0.000 2
DyZr9Si9PO40 (mp-686636) 0.3661 0.011 5
YZr5Si5PO24 (mp-532768) 0.3672 0.014 5
KCaNd(PO4)2 (mp-676934) 0.5436 0.000 5
YbZr7Si7PO32 (mp-690946) 0.4306 0.019 5
ErZr11Si11PO48 (mp-690951) 0.3463 0.008 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 B O
Final Energy/Atom
-8.5922 eV
Corrected Energy
-108.6028 eV
Uncorrected energy = -103.1068 eV Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV Corrected energy = -108.6028 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 63202
Submitted by
User remarks:
  • Niobium tetraoxoborate
  • Behierite-(Nb)

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)