material

Nb3Au

ID:

mp-2752

DOI:

10.17188/1201733


Tags: Gold 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
-0.063 eV

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

Energy Above Hull / Atom
0.027 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
10.88 g/cm3

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

Decomposes To
Nb3Au2 + 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaN (mp-804) <0 0 1> <1 1 1> 0.003 143.6
Ni (mp-23) <1 1 0> <1 1 0> 0.005 156.3
Ni (mp-23) <1 0 0> <1 0 0> 0.006 110.5
Ag (mp-124) <1 0 0> <1 0 0> 0.007 138.1
AlN (mp-661) <1 1 1> <1 1 0> 0.008 312.6
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.009 248.7
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.009 351.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.009 248.7
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.012 110.5
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.014 248.7
GaN (mp-804) <1 1 0> <1 1 0> 0.022 117.2
InSb (mp-20012) <1 0 0> <1 0 0> 0.027 221.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.032 27.6
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.035 234.4
ZrO2 (mp-2858) <1 1 0> <1 1 1> 0.035 239.3
Cu (mp-30) <1 0 0> <1 0 0> 0.043 221.0
CdTe (mp-406) <1 0 0> <1 0 0> 0.044 221.0
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.045 165.8
CsI (mp-614603) <1 0 0> <1 0 0> 0.051 248.7
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.052 39.1
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.053 143.6
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.062 193.4
Au (mp-81) <1 0 0> <1 0 0> 0.072 138.1
C (mp-48) <1 0 0> <1 0 0> 0.074 248.7
C (mp-48) <0 0 1> <1 1 1> 0.081 47.9
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.097 221.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.124 27.6
LiGaO2 (mp-5854) <0 0 1> <1 1 1> 0.125 335.0
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.132 351.7
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.133 221.0
Mg (mp-153) <1 0 0> <1 0 0> 0.159 82.9
ZnO (mp-2133) <1 0 0> <1 0 0> 0.192 138.1
AlN (mp-661) <0 0 1> <1 1 1> 0.192 335.0
Mg (mp-153) <1 1 0> <1 1 0> 0.195 117.2
AlN (mp-661) <1 0 0> <1 0 0> 0.198 248.7
KCl (mp-23193) <1 1 0> <1 1 0> 0.198 117.2
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.200 156.3
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.205 55.3
MgO (mp-1265) <1 1 1> <1 1 0> 0.224 156.3
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.232 156.3
AlN (mp-661) <1 0 1> <1 1 0> 0.233 195.4
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.252 303.9
BN (mp-984) <0 0 1> <1 1 0> 0.263 195.4
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.275 312.6
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.281 221.0
C (mp-48) <1 0 1> <1 0 0> 0.283 303.9
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.295 221.0
MgO (mp-1265) <1 1 0> <1 1 0> 0.309 78.1
BN (mp-984) <1 0 1> <1 0 0> 0.326 303.9
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.326 273.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
331 110 110 0 0 0
110 331 110 0 0 0
110 110 331 0 0 0
0 0 0 41 0 0
0 0 0 0 41 0
0 0 0 0 0 41
Compliance Tensor Sij (10-12Pa-1)
3.6 -0.9 -0.9 0 0 0
-0.9 3.6 -0.9 0 0 0
-0.9 -0.9 3.6 0 0 0
0 0 0 24.4 0 0
0 0 0 0 24.4 0
0 0 0 0 0 24.4
Shear Modulus GV
69 GPa
Bulk Modulus KV
184 GPa
Shear Modulus GR
55 GPa
Bulk Modulus KR
184 GPa
Shear Modulus GVRH
62 GPa
Bulk Modulus KVRH
184 GPa
Elastic Anisotropy
1.27
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Nb_pv Au
Final Energy/Atom
-8.4681 eV
Corrected Energy
-67.7451 eV
-67.7451 eV = -67.7451 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 612192
  • 612198
  • 612199
  • 612203
  • 612185
  • 612186
  • 612188
  • 58557

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)