material

Nb3Au2

ID:

mp-2123

DOI:

10.17188/1196502


Tags: Gold niobium (2/3) Niobium gold (3/2)

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
-0.143 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
12.33 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
InAs (mp-20305) <1 0 0> <0 0 1> 0.001 152.7
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.004 152.7
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.011 105.7
Te2W (mp-22693) <1 1 0> <1 1 0> 0.024 224.2
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.047 281.9
GaN (mp-804) <0 0 1> <0 0 1> 0.050 187.9
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.051 299.0
BN (mp-984) <1 1 0> <0 0 1> 0.055 234.9
YVO4 (mp-19133) <1 1 0> <1 0 1> 0.062 324.9
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.070 152.7
CdS (mp-672) <0 0 1> <0 0 1> 0.087 246.7
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.088 246.7
ZnO (mp-2133) <1 1 1> <1 0 0> 0.092 158.6
AlN (mp-661) <1 1 1> <0 0 1> 0.096 258.4
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.100 199.7
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.105 293.7
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.109 211.4
CdS (mp-672) <1 1 0> <0 0 1> 0.110 352.4
Si (mp-149) <1 1 0> <0 0 1> 0.114 293.7
Cu (mp-30) <1 0 0> <0 0 1> 0.116 105.7
Mg (mp-153) <1 1 0> <0 0 1> 0.120 317.2
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.123 293.7
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.129 281.9
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.135 264.3
CdSe (mp-2691) <1 0 0> <0 0 1> 0.135 152.7
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.146 105.7
C (mp-66) <1 1 0> <0 0 1> 0.146 199.7
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.161 258.4
LiF (mp-1138) <1 1 1> <0 0 1> 0.184 258.4
GaSb (mp-1156) <1 0 0> <0 0 1> 0.189 152.7
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.191 234.9
GaAs (mp-2534) <1 0 0> <0 0 1> 0.196 293.7
TiO2 (mp-390) <0 0 1> <0 0 1> 0.196 58.7
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.202 281.9
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.236 246.7
SiC (mp-11714) <1 0 0> <1 0 0> 0.237 158.6
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.238 246.7
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.243 176.2
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.244 176.2
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.246 258.4
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.254 281.9
TiO2 (mp-390) <1 0 1> <1 0 0> 0.261 158.6
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.267 211.4
PbSe (mp-2201) <1 0 0> <0 0 1> 0.269 152.7
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.276 234.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.287 187.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.289 187.9
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.298 187.9
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.298 176.2
BN (mp-984) <1 0 0> <0 0 1> 0.308 58.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
234 153 132 0 0 0
153 234 132 -0 0 0
132 132 253 0 0 0
0 -0 0 64 0 0
0 0 0 0 64 0
0 0 0 0 0 81
Compliance Tensor Sij (10-12Pa-1)
8.2 -4.2 -2.1 0 0 0
-4.2 8.2 -2.1 0 0 0
-2.1 -2.1 6.1 0 0 0
0 0 0 15.5 0 0
0 0 0 0 15.5 0
0 0 0 0 0 12.3
Shear Modulus GV
62 GPa
Bulk Modulus KV
173 GPa
Shear Modulus GR
59 GPa
Bulk Modulus KR
173 GPa
Shear Modulus GVRH
61 GPa
Bulk Modulus KVRH
173 GPa
Elastic Anisotropy
0.26
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
64
U Values
--
Pseudopotentials
VASP PAW: Nb_pv Au
Final Energy/Atom
-7.5222 eV
Corrected Energy
-37.6111 eV
-37.6111 eV = -37.6111 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 54403
  • 58559

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)