material

NbGa3

ID:

mp-1973

DOI:

10.17188/1194938


Tags: Gallium niobium (3/1)

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
-0.301 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
7.76 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]
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.001 132.0
GaAs (mp-2534) <1 0 0> <0 0 1> 0.003 132.0
AlN (mp-661) <0 0 1> <0 0 1> 0.007 161.3
Cu (mp-30) <1 0 0> <0 0 1> 0.008 117.3
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.011 143.2
GaSe (mp-1943) <0 0 1> <1 0 0> 0.012 101.3
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.014 238.7
Ge (mp-32) <1 0 0> <0 0 1> 0.033 132.0
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.042 73.3
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.050 110.4
GaSe (mp-1943) <1 0 0> <1 0 0> 0.059 67.5
LiTaO3 (mp-3666) <1 1 1> <1 0 1> 0.064 257.7
C (mp-48) <1 1 1> <0 0 1> 0.073 337.4
Te2W (mp-22693) <1 0 0> <0 0 1> 0.075 293.4
LiF (mp-1138) <1 0 0> <0 0 1> 0.092 132.0
GaSe (mp-1943) <1 0 1> <0 0 1> 0.101 278.7
Al (mp-134) <1 0 0> <0 0 1> 0.109 132.0
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.109 132.0
LiNbO3 (mp-3731) <1 1 1> <1 0 1> 0.111 257.7
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.113 110.4
MgO (mp-1265) <1 0 0> <0 0 1> 0.117 73.3
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.117 146.7
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.118 270.1
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.121 234.7
TiO2 (mp-390) <0 0 1> <0 0 1> 0.127 14.7
SiC (mp-8062) <1 1 1> <0 0 1> 0.128 234.7
SiC (mp-7631) <1 0 0> <0 0 1> 0.131 234.7
YAlO3 (mp-3792) <1 0 0> <1 1 1> 0.141 199.8
InAs (mp-20305) <1 1 0> <1 0 0> 0.142 270.1
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.143 293.4
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.143 270.1
LiF (mp-1138) <1 1 0> <1 0 0> 0.159 236.3
GaTe (mp-542812) <0 1 0> <1 1 0> 0.167 191.0
TiO2 (mp-390) <1 0 0> <1 0 1> 0.169 36.8
Ag (mp-124) <1 1 1> <1 0 0> 0.169 236.3
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.185 278.7
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.186 322.7
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.197 132.0
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.200 249.4
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.201 236.3
CaCO3 (mp-3953) <1 0 1> <1 0 0> 0.201 270.1
AlN (mp-661) <1 1 1> <1 0 0> 0.205 168.8
SiC (mp-11714) <1 1 1> <0 0 1> 0.207 278.7
TiO2 (mp-390) <1 1 0> <1 0 1> 0.209 257.7
SiC (mp-7631) <1 1 1> <0 0 1> 0.217 249.4
SiC (mp-7631) <1 0 1> <0 0 1> 0.238 234.7
DyScO3 (mp-31120) <0 1 0> <1 1 1> 0.241 299.7
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.243 293.4
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.243 143.2
PbS (mp-21276) <1 0 0> <0 0 1> 0.247 73.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
237 94 49 0 0 0
94 237 49 0 0 0
49 49 245 0 0 0
0 0 0 76 0 0
0 0 0 0 76 0
0 0 0 0 0 114
Compliance Tensor Sij (10-12Pa-1)
5.1 -1.9 -0.6 0 0 0
-1.9 5.1 -0.6 0 0 0
-0.6 -0.6 4.3 0 0 0
0 0 0 13.1 0 0
0 0 0 0 13.1 0
0 0 0 0 0 8.8
Shear Modulus GV
88 GPa
Bulk Modulus KV
123 GPa
Shear Modulus GR
85 GPa
Bulk Modulus KR
122 GPa
Shear Modulus GVRH
87 GPa
Bulk Modulus KVRH
122 GPa
Elastic Anisotropy
0.19
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
104
U Values
--
Pseudopotentials
VASP PAW: Ga_d Nb_pv
Final Energy/Atom
-5.1031 eV
Corrected Energy
-20.4122 eV
-20.4122 eV = -20.4122 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 634755
  • 634760
  • 634765
  • 634766
  • 103833
  • 103834

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)