material

Nb

ID:

mp-75

DOI:

10.17188/1288516


Tags: High pressure experimental phase Niobium - bcc 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
Non-magnetic
Formation Energy / Atom
0.000 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
8.43 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
Im3m [229]
Hall
-I 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 ↑ ↓

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]
GaAs (mp-2534) <1 1 1> <1 1 1> 0.000 57.3
GaAs (mp-2534) <1 1 0> <1 1 0> 0.000 46.8
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.001 22.1
InSb (mp-20012) <1 1 1> <1 1 1> 0.006 76.4
InSb (mp-20012) <1 1 0> <1 1 0> 0.006 62.4
InSb (mp-20012) <1 0 0> <1 0 0> 0.006 44.1
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.007 154.4
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.008 55.1
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.010 57.3
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.010 46.8
CdTe (mp-406) <1 1 1> <1 1 1> 0.013 76.4
CdTe (mp-406) <1 1 0> <1 1 0> 0.013 62.4
CdTe (mp-406) <1 0 0> <1 0 0> 0.014 44.1
Ge (mp-32) <1 1 1> <1 1 1> 0.016 57.3
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.017 76.4
Ge (mp-32) <1 1 0> <1 1 0> 0.017 46.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.018 280.7
TiO2 (mp-390) <1 0 1> <1 1 0> 0.021 358.6
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.026 76.4
LiF (mp-1138) <1 1 1> <1 0 0> 0.031 231.5
PbS (mp-21276) <1 1 1> <1 1 1> 0.033 248.3
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.034 140.3
PbS (mp-21276) <1 0 0> <1 0 0> 0.035 143.3
SiC (mp-8062) <1 1 1> <1 1 1> 0.036 133.7
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.046 275.6
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.047 140.3
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.052 264.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.063 55.1
Ni (mp-23) <1 1 0> <1 1 0> 0.064 140.3
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.067 275.6
Ni (mp-23) <1 0 0> <1 0 0> 0.067 99.2
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.069 77.2
LiF (mp-1138) <1 1 0> <1 1 0> 0.069 46.8
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.070 77.2
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.075 265.1
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.077 249.5
CdS (mp-672) <1 0 1> <1 1 1> 0.085 229.2
BN (mp-984) <0 0 1> <1 1 0> 0.085 109.2
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.086 46.8
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.086 46.8
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.087 93.6
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.094 124.7
GaN (mp-804) <0 0 1> <1 1 1> 0.095 171.9
CdS (mp-672) <1 1 0> <1 1 0> 0.097 296.3
InP (mp-20351) <1 1 1> <1 1 1> 0.098 248.3
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.103 88.2
InP (mp-20351) <1 0 0> <1 0 0> 0.104 143.3
Te2W (mp-22693) <0 1 1> <1 0 0> 0.106 231.5
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.116 171.5
GaAs (mp-2534) <1 0 0> <1 1 0> 0.123 233.9
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Weighted surface energy γ
2.16 J/m2 (0.14 eV/Å2)
Weighted work function Φ
4.11 eV
Shape factor η
5.00
Surface energy anisotropy αγ
0.046
Miller Indices
(hkl)
Surface Energy
(J/m2, eV/Å2)
Work Function
(eV)
Area Fraction Slab
(CIF)
(110) 2.07, 0.13 4.46 0.53
(320) 2.19, 0.14 3.95 0.09
(210) 2.25, 0.14 3.86 0.06
(331) 2.27, 0.14 4.08 0.00
(100) 2.28, 0.14 3.43 0.06
(321) 2.28, 0.14 3.91 0.12
(310) 2.28, 0.14 3.31 0.09
(221) 2.31, 0.14 3.94 0.00
(332) 2.33, 0.15 3.84 0.03
(111) 2.34, 0.15 3.63 0.02
(211) 2.35, 0.15 3.77 0.00
(311) 2.36, 0.15 3.40 0.00
(322) 2.37, 0.15 3.50 0.00

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
233 145 145 0 0 0
145 233 145 0 0 -0
145 145 233 0 0 0
0 0 0 11 0 0
0 0 0 0 11 0
0 -0 0 0 0 11
Compliance Tensor Sij (10-12Pa-1)
8.2 -3.2 -3.2 0 0 0
-3.2 8.2 -3.2 0 0 0
-3.2 -3.2 8.2 0 0 0
0 0 0 91.3 0 0
0 0 0 0 91.3 0
0 0 0 0 0 91.3
Shear Modulus GV
24 GPa
Bulk Modulus KV
174 GPa
Shear Modulus GR
16 GPa
Bulk Modulus KR
174 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
174 GPa
Elastic Anisotropy
2.71
Poisson's Ratio
0.45

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -10.094 18.341 9.638 4.535
pack_evans_james -10.093 18.342 1.069 2.849
vinet -10.095 18.335 9.759 4.331
tait -10.094 18.331 1.082 4.960
birch_euler -10.094 18.340 1.208 -0.144
pourier_tarantola -10.096 18.333 0.182 1.879
birch_lagrange -10.104 18.341 0.669 5.619
murnaghan -10.092 18.355 1.047 2.752
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HfGaCo2 (mp-3576) 0.0000 0.000 3
LiGa2Ru (mp-20567) 0.0000 0.000 3
TmSnPd2 (mp-3942) 0.0000 0.000 3
Li2GePd (mp-30080) 0.0000 0.067 3
MnGeRh2 (mp-4664) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
VFeCoGe (mp-1063914) 0.0000 0.000 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
Mn3Si (mp-20211) 0.0000 0.000 2
NaIn (mp-20628) 0.0000 0.000 2
NdMg3 (mp-1787) 0.0000 0.000 2
AlFe3 (mp-2018) 0.0000 0.000 2
AlCu3 (mp-12777) 0.0000 0.024 2
Mg (mp-110) 0.0000 0.039 1
Yb (mp-71) 0.0000 0.009 1
Fe (mp-13) 0.0000 0.000 1
Li (mp-135) 0.0000 0.000 1
Pu (mp-107) 0.0000 0.620 1
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
Final Energy/Atom
-10.1131 eV
Corrected Energy
-10.1131 eV
-10.1131 eV = -10.1131 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 645057
  • 645066
  • 645061
  • 170906
  • 645058
  • 76264
  • 645063
  • 426958
  • 645062
  • 151406
  • 183413
  • 76011
  • 76416
  • 645056
  • 645059
  • 645065
  • 76554
  • 645060
Submitted by
User remarks:
  • High pressure experimental phase
  • Niobium

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)