material

NbZn2

ID:

mp-30798

DOI:

10.17188/1205159


Tags: Niobium zinc (1/2)

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
-0.149 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
8.15 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
CdSe (mp-2691) <1 1 1> <0 0 1> 0.001 66.8
GaSb (mp-1156) <1 1 1> <0 0 1> 0.006 66.8
Si (mp-149) <1 1 1> <0 0 1> 0.007 155.9
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.009 155.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.016 66.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.016 66.8
PbSe (mp-2201) <1 1 1> <0 0 1> 0.022 66.8
CdS (mp-672) <0 0 1> <0 0 1> 0.027 200.4
C (mp-66) <1 1 1> <0 0 1> 0.028 22.3
AlN (mp-661) <1 0 1> <1 0 0> 0.031 249.0
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.035 83.0
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.040 22.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.050 89.1
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.052 66.8
C (mp-66) <1 0 0> <0 0 1> 0.063 244.9
InAs (mp-20305) <1 1 1> <0 0 1> 0.066 66.8
Ag (mp-124) <1 1 1> <0 0 1> 0.076 89.1
BN (mp-984) <1 0 0> <0 0 1> 0.085 155.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.087 155.9
GaP (mp-2490) <1 1 1> <0 0 1> 0.090 155.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.097 155.9
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.100 289.5
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.103 356.3
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.106 145.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.132 200.4
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.143 83.0
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.143 143.8
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.160 155.9
BN (mp-984) <1 0 1> <0 0 1> 0.162 244.9
Au (mp-81) <1 1 1> <0 0 1> 0.177 89.1
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.201 166.0
LiF (mp-1138) <1 1 0> <0 0 1> 0.202 356.3
C (mp-48) <0 0 1> <1 0 0> 0.204 249.0
BN (mp-984) <1 1 0> <0 0 1> 0.218 66.8
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.221 289.5
Te2W (mp-22693) <0 1 0> <0 0 1> 0.225 267.2
SiC (mp-8062) <1 0 0> <0 0 1> 0.228 155.9
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.232 200.4
Cu (mp-30) <1 1 1> <0 0 1> 0.233 22.3
BN (mp-984) <0 0 1> <0 0 1> 0.250 22.3
AlN (mp-661) <1 1 0> <1 0 0> 0.252 83.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.258 66.8
Mg (mp-153) <0 0 1> <0 0 1> 0.265 267.2
LiF (mp-1138) <1 0 0> <0 0 1> 0.268 356.3
GaN (mp-804) <1 0 0> <0 0 1> 0.269 356.3
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.271 267.2
AlN (mp-661) <1 0 0> <1 0 1> 0.272 171.9
InAs (mp-20305) <1 1 0> <0 0 1> 0.274 267.2
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.286 249.0
GaN (mp-804) <0 0 1> <0 0 1> 0.289 356.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
249 79 90 0 0 0
79 249 90 0 0 0
90 90 251 0 0 0
0 0 0 82 0 0
0 0 0 0 82 0
0 0 0 0 0 85
Compliance Tensor Sij (10-12Pa-1)
4.8 -1 -1.4 0 0 0
-1 4.8 -1.4 0 0 0
-1.4 -1.4 5 0 0 0
0 0 0 12.2 0 0
0 0 0 0 12.2 0
0 0 0 0 0 11.8
Shear Modulus GV
82 GPa
Bulk Modulus KV
141 GPa
Shear Modulus GR
82 GPa
Bulk Modulus KR
141 GPa
Shear Modulus GVRH
82 GPa
Bulk Modulus KVRH
141 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
14
U Values
--
Pseudopotentials
VASP PAW: Zn Nb_pv
Final Energy/Atom
-4.3696 eV
Corrected Energy
-104.8701 eV
-104.8701 eV = -104.8701 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105257

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)