material

Nb3Ga

ID:

mp-2670

DOI:

10.17188/1201220


Tags: Gallium 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
-0.158 eV

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

Energy Above Hull / Atom
0.062 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
8.23 g/cm3

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

Decomposes To
Nb3Ga2 + 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]
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.000 344.3
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.000 243.4
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.000 108.2
Mg (mp-153) <0 0 1> <1 1 1> 0.000 140.5
PbS (mp-21276) <1 1 1> <1 1 1> 0.000 187.4
PbS (mp-21276) <1 1 0> <1 1 0> 0.000 153.0
ZnO (mp-2133) <1 0 1> <1 0 0> 0.002 297.5
GaP (mp-2490) <1 1 0> <1 1 0> 0.013 344.3
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.013 140.5
GaP (mp-2490) <1 0 0> <1 0 0> 0.013 243.4
WS2 (mp-224) <0 0 1> <1 1 1> 0.014 140.5
TePb (mp-19717) <1 0 0> <1 0 0> 0.014 216.4
GaN (mp-804) <0 0 1> <1 1 1> 0.015 187.4
C (mp-66) <1 0 0> <1 0 0> 0.016 216.4
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.016 140.5
MgO (mp-1265) <1 1 0> <1 1 0> 0.022 76.5
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.027 327.9
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.037 243.4
Mg (mp-153) <1 1 1> <1 0 0> 0.040 243.4
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.044 189.3
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.045 306.0
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.047 216.4
C (mp-48) <1 0 1> <1 0 0> 0.049 297.5
KCl (mp-23193) <1 1 0> <1 1 0> 0.064 114.8
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.068 153.0
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.083 216.4
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.087 344.3
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.096 189.3
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.114 344.3
Mg (mp-153) <1 1 0> <1 1 0> 0.123 114.8
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.133 27.0
C (mp-48) <0 0 1> <1 1 0> 0.153 191.3
LaF3 (mp-905) <1 0 0> <1 0 0> 0.162 54.1
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.167 135.2
SiC (mp-7631) <0 0 1> <1 1 1> 0.175 327.9
LaF3 (mp-905) <1 1 0> <1 1 1> 0.185 93.7
SiC (mp-11714) <0 0 1> <1 1 1> 0.190 327.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.192 135.2
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.203 140.5
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.204 216.4
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.214 327.9
CsI (mp-614603) <1 0 0> <1 0 0> 0.232 243.4
BN (mp-984) <1 1 1> <1 1 0> 0.235 344.3
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.239 191.3
CdTe (mp-406) <1 0 0> <1 0 0> 0.247 216.4
InP (mp-20351) <1 1 1> <1 1 1> 0.250 187.4
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.250 327.9
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.251 216.4
InP (mp-20351) <1 1 0> <1 1 0> 0.255 153.0
BN (mp-984) <0 0 1> <1 0 0> 0.260 243.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
260 118 118 0 0 0
118 260 118 0 0 0
118 118 260 0 0 0
0 0 0 31 0 0
0 0 0 0 31 0
0 0 0 0 0 31
Compliance Tensor Sij (10-12Pa-1)
5.4 -1.7 -1.7 0 0 0
-1.7 5.4 -1.7 0 0 0
-1.7 -1.7 5.4 0 0 0
0 0 0 32.1 0 0
0 0 0 0 32.1 0
0 0 0 0 0 32.1
Shear Modulus GV
47 GPa
Bulk Modulus KV
165 GPa
Shear Modulus GR
40 GPa
Bulk Modulus KR
165 GPa
Shear Modulus GVRH
44 GPa
Bulk Modulus KVRH
165 GPa
Elastic Anisotropy
0.86
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Ga_d Nb_pv
Final Energy/Atom
-8.5031 eV
Corrected Energy
-68.0245 eV
-68.0245 eV = -68.0245 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 108484
  • 634761
  • 634762
  • 634731
  • 634734
  • 634767
  • 634772
  • 634774
  • 103831
  • 634745
  • 634748

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)