material

Nb3In

ID:

mp-22060

DOI:

10.17188/1197322


Tags: Indium niobium (1/3)

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
0.037 eV

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

Energy Above Hull / Atom
0.037 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
8.58 g/cm3

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

Decomposes To
In + 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
Pm3n [223]
Hall
-P 4n 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%)

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]
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.001 197.6
Al (mp-134) <1 1 1> <1 1 1> 0.001 197.6
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.005 256.6
SiC (mp-11714) <1 0 0> <1 1 0> 0.005 282.3
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.008 197.6
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.009 197.6
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.009 161.3
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.010 114.1
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.012 228.1
BN (mp-984) <0 0 1> <1 1 1> 0.014 49.4
InP (mp-20351) <1 0 0> <1 0 0> 0.021 142.6
InAs (mp-20305) <1 1 1> <1 1 1> 0.023 197.6
InAs (mp-20305) <1 1 0> <1 1 0> 0.024 161.3
WS2 (mp-224) <0 0 1> <1 1 1> 0.027 345.7
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.028 345.7
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.032 114.1
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.034 197.6
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.035 161.3
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.036 228.1
C (mp-48) <0 0 1> <1 0 0> 0.038 142.6
ZnO (mp-2133) <1 1 0> <1 1 0> 0.039 121.0
SiC (mp-7631) <0 0 1> <1 0 0> 0.043 199.6
Ni (mp-23) <1 1 1> <1 1 1> 0.045 148.2
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.046 85.5
SiC (mp-11714) <0 0 1> <1 0 0> 0.046 199.6
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.046 197.6
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.051 228.1
TePb (mp-19717) <1 1 0> <1 1 0> 0.060 121.0
C (mp-66) <1 1 1> <1 1 1> 0.062 197.6
C (mp-66) <1 1 0> <1 1 0> 0.064 161.3
CdS (mp-672) <0 0 1> <1 1 1> 0.065 197.6
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.068 313.7
C (mp-66) <1 0 0> <1 0 0> 0.069 114.1
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.074 121.0
SiC (mp-8062) <1 1 0> <1 1 0> 0.076 80.7
SiC (mp-7631) <1 1 0> <1 1 0> 0.078 80.7
SiC (mp-11714) <1 1 0> <1 1 0> 0.081 161.3
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.086 242.0
Mg (mp-153) <0 0 1> <1 1 1> 0.087 345.7
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.096 256.6
GaN (mp-804) <1 0 1> <1 1 1> 0.098 246.9
NaCl (mp-22862) <1 0 0> <1 0 0> 0.099 256.6
Mg (mp-153) <1 0 1> <1 1 0> 0.111 282.3
C (mp-48) <1 1 0> <1 1 0> 0.124 201.6
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.124 161.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.124 142.6
PbS (mp-21276) <1 0 0> <1 0 0> 0.125 142.6
ZnO (mp-2133) <0 0 1> <1 1 1> 0.125 148.2
BN (mp-984) <1 1 1> <1 1 0> 0.126 201.6
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.126 40.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
229 114 114 0 0 0
114 229 114 0 0 0
114 114 229 0 0 0
0 0 0 5 0 0
0 0 0 0 5 0
0 0 0 0 0 5
Compliance Tensor Sij (10-12Pa-1)
6.5 -2.2 -2.2 0 0 0
-2.2 6.5 -2.2 0 0 0
-2.2 -2.2 6.5 0 0 0
0 0 0 184.1 0 0
0 0 0 0 184.1 0
0 0 0 0 0 184.1
Shear Modulus GV
26 GPa
Bulk Modulus KV
153 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
153 GPa
Shear Modulus GVRH
17 GPa
Bulk Modulus KVRH
153 GPa
Elastic Anisotropy
10.40
Poisson's Ratio
0.45

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Nb_pv In_d
Final Energy/Atom
-8.2306 eV
Corrected Energy
-65.8448 eV
-65.8448 eV = -65.8448 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 640048
  • 640050
  • 51996
  • 51997

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)