material

Nb

ID:

mp-8636

DOI:

10.17188/1309852


Tags: Niobium

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
0.345 eV

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

Energy Above Hull / Atom
0.345 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
8.15 g/cm3

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

Decomposes To
Nb
Band Gap
0.000 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
C (mp-48) <0 0 1> <1 0 0> -10.451 53.7
C (mp-48) <1 1 0> <1 1 0> -4.715 101.3
SiO2 (mp-6930) <1 1 0> <1 0 0> -2.288 143.2
TbScO3 (mp-31119) <0 0 1> <1 0 0> -2.273 286.4
C (mp-48) <1 0 1> <1 0 0> -2.212 214.8
GdScO3 (mp-5690) <0 0 1> <1 0 0> -1.966 286.4
LiAlO2 (mp-3427) <1 0 1> <1 1 0> -1.818 303.8
GaN (mp-804) <1 1 1> <1 1 0> -1.620 151.9
GaTe (mp-542812) <1 0 0> <1 0 0> -1.579 89.5
AlN (mp-661) <0 0 1> <1 0 0> -1.276 179.0
Ni (mp-23) <1 1 1> <1 0 0> -1.252 107.4
SiC (mp-8062) <1 1 1> <1 0 0> -1.218 268.5
GaTe (mp-542812) <1 0 -1> <1 1 0> -1.196 75.9
BN (mp-984) <1 0 0> <1 0 0> -1.162 232.7
SiO2 (mp-6930) <0 0 1> <1 0 0> -1.158 107.4
ZrO2 (mp-2858) <1 0 1> <1 0 0> -1.154 340.1
BN (mp-984) <0 0 1> <1 0 0> -1.114 53.7
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> -1.066 89.5
Ga2O3 (mp-886) <1 1 1> <1 1 0> -0.936 253.2
CdWO4 (mp-19387) <1 1 0> <1 0 0> -0.871 286.4
GaTe (mp-542812) <0 0 1> <1 1 0> -0.870 75.9
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 1 0> -0.852 227.8
KP(HO2)2 (mp-23959) <0 0 1> <1 1 0> -0.809 75.9
ZnO (mp-2133) <1 0 0> <1 1 0> -0.654 278.5
KP(HO2)2 (mp-23959) <1 0 0> <1 1 0> -0.653 227.8
DyScO3 (mp-31120) <0 1 0> <1 0 0> -0.595 304.3
ZrO2 (mp-2858) <1 0 -1> <1 1 1> -0.544 217.0
NdGaO3 (mp-3196) <0 0 1> <1 0 0> -0.532 304.3
ZnO (mp-2133) <1 1 1> <1 0 0> -0.530 286.4
TeO2 (mp-2125) <0 0 1> <1 0 0> -0.526 286.4
C (mp-66) <1 0 0> <1 1 1> -0.512 155.0
YVO4 (mp-19133) <0 0 1> <1 1 1> -0.508 155.0
TbScO3 (mp-31119) <0 1 0> <1 0 0> -0.503 304.3
Cu (mp-30) <1 0 0> <1 1 1> -0.481 155.0
BaTiO3 (mp-5986) <1 1 1> <1 1 0> -0.473 227.8
Mg (mp-153) <1 0 1> <1 1 0> -0.468 202.5
AlN (mp-661) <1 0 1> <1 1 1> -0.366 124.0
YAlO3 (mp-3792) <1 0 0> <1 0 0> -0.366 286.4
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> -0.348 125.3
LiGaO2 (mp-5854) <1 1 1> <1 1 0> -0.343 278.5
WS2 (mp-224) <0 0 1> <1 1 0> -0.306 177.2
MoS2 (mp-1434) <0 0 1> <1 1 0> -0.306 177.2
YVO4 (mp-19133) <1 0 0> <1 1 0> -0.301 227.8
Ga2O3 (mp-886) <1 1 -1> <1 0 0> -0.300 161.1
SiC (mp-11714) <1 1 1> <1 1 1> -0.299 217.0
Mg (mp-153) <0 0 1> <1 1 0> -0.282 177.2
TeO2 (mp-2125) <0 1 0> <1 1 0> -0.278 202.5
ZnO (mp-2133) <1 0 1> <1 1 0> -0.276 177.2
CdWO4 (mp-19387) <1 0 0> <1 1 0> -0.271 126.6
Al2O3 (mp-1143) <0 0 1> <1 1 0> -0.240 101.3
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hkl)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(310) 0.54, 0.03 1.00
(322) 0.98, 0.06 0.00
(332) 1.51, 0.09 0.00
(100) 2.02, 0.13 0.00
(110) 2.03, 0.13 0.00
(111) * 2.06, 0.13 0.00
(211) 2.22, 0.14 0.00
(221) 2.25, 0.14 0.00
(210) 2.28, 0.14 0.00
(311) 2.28, 0.14 0.00
(331) 2.32, 0.14 0.00
(320) 2.32, 0.14 0.00
(321) 2.32, 0.15 0.00

* indicates reconstructed surface.

Average (area-fraction-weighted) surface energy:
     γ = 0.54, 0.03

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
-32 266 266 0 0 0
266 -32 266 0 0 0
266 266 -32 0 0 0
0 0 0 -32 0 0
0 0 0 0 -32 0
0 0 0 0 0 -32
Compliance Tensor Sij (10-12Pa-1)
-1.6 1.8 1.8 0 0 0
1.8 -1.6 1.8 0 0 0
1.8 1.8 -1.6 0 0 0
0 0 0 -31.3 0 0
0 0 0 0 -31.3 0
0 0 0 0 0 -31.3
Shear Modulus GV
-79 GPa
Bulk Modulus KV
167 GPa
Shear Modulus GR
-47 GPa
Bulk Modulus KR
167 GPa
Shear Modulus GVRH
-63 GPa
Bulk Modulus KVRH
167 GPa
Elastic Anisotropy
3.46
Poisson's Ratio
0.72

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
110
U Values
--
Pseudopotentials
VASP PAW: Nb_pv
Final Energy/Atom
-9.7715 eV
Corrected Energy
-9.7715 eV
-9.7715 eV = -9.7715 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 41512

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)