material

Nb3B4

ID:

mp-10255

DOI:

10.17188/1186851


Tags: Niobium boride (3/4) Niobium(IV) boride - delta

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
Unknown
Formation Energy / Atom
-0.756 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
7.20 g/cm3

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

Decomposes To
Stable
Band Gap
0.003 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
Immm [71]
Hall
-I 2 2
Point Group
mmm
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material
  • 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]
WS2 (mp-224) <1 1 0> <1 0 0> 0.007 235.4
LiF (mp-1138) <1 1 0> <0 0 1> 0.030 94.3
MgO (mp-1265) <1 1 0> <0 0 1> 0.030 230.5
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.031 167.6
Te2W (mp-22693) <1 0 0> <0 0 1> 0.044 293.3
Ge (mp-32) <1 1 0> <0 0 1> 0.048 94.3
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.049 199.0
NaCl (mp-22862) <1 0 0> <0 0 1> 0.054 324.8
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.075 220.0
AlN (mp-661) <1 1 0> <0 0 1> 0.078 136.2
BN (mp-984) <1 1 0> <0 0 1> 0.082 303.8
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.096 282.8
GaAs (mp-2534) <1 1 0> <0 0 1> 0.109 94.3
GaN (mp-804) <1 1 0> <0 0 1> 0.111 261.9
LiNbO3 (mp-3731) <1 0 0> <0 1 0> 0.113 223.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.118 62.9
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.123 146.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.124 94.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.128 220.0
AlN (mp-661) <1 0 0> <0 0 1> 0.131 31.4
Mg (mp-153) <0 0 1> <0 0 1> 0.137 52.4
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.141 220.0
C (mp-66) <1 1 1> <0 0 1> 0.144 220.0
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.148 220.0
InSb (mp-20012) <1 1 0> <0 0 1> 0.149 62.9
LiAlO2 (mp-3427) <1 1 1> <0 1 1> 0.155 321.5
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.167 94.3
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.179 141.2
CdTe (mp-406) <1 1 0> <0 0 1> 0.180 62.9
Mg (mp-153) <1 1 1> <1 0 1> 0.181 241.1
ZnO (mp-2133) <1 0 1> <0 0 1> 0.182 157.1
NdGaO3 (mp-3196) <1 0 1> <0 1 0> 0.183 268.3
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.193 366.7
GdScO3 (mp-5690) <1 1 1> <1 0 1> 0.197 144.7
ZnO (mp-2133) <1 0 0> <0 0 1> 0.197 52.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.220 52.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.221 52.4
GaP (mp-2490) <1 0 0> <0 0 1> 0.244 366.7
Ni (mp-23) <1 1 0> <1 0 0> 0.245 141.2
Mg (mp-153) <1 0 0> <0 0 1> 0.250 83.8
Te2W (mp-22693) <0 1 1> <1 0 0> 0.257 235.4
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.264 261.9
WS2 (mp-224) <1 0 0> <0 1 0> 0.265 44.7
MoS2 (mp-1434) <1 0 0> <0 1 0> 0.276 134.1
ZrO2 (mp-2858) <1 0 -1> <0 1 0> 0.287 178.9
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.288 230.5
TiO2 (mp-390) <1 0 1> <0 0 1> 0.296 240.9
LaF3 (mp-905) <0 0 1> <0 0 1> 0.302 314.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.305 220.0
LaAlO3 (mp-2920) <1 1 0> <0 0 1> 0.317 125.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
464 162 170 0 0 0
162 529 137 0 0 0
170 137 536 0 0 0
0 0 0 192 0 0
0 0 0 0 235 0
0 0 0 0 0 222
Compliance Tensor Sij (10-12Pa-1)
2.6 -0.6 -0.7 0 0 0
-0.6 2.2 -0.4 0 0 0
-0.7 -0.4 2.2 0 0 0
0 0 0 5.2 0 0
0 0 0 0 4.3 0
0 0 0 0 0 4.5
Shear Modulus GV
200 GPa
Bulk Modulus KV
274 GPa
Shear Modulus GR
196 GPa
Bulk Modulus KR
274 GPa
Shear Modulus GVRH
198 GPa
Bulk Modulus KVRH
274 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
256
U Values
--
Pseudopotentials
VASP PAW: B Nb_pv
Final Energy/Atom
-8.9078 eV
Corrected Energy
-62.3544 eV
-62.3544 eV = -62.3544 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 614896
  • 76631

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)