material

NbZn3

ID:

mp-953

DOI:

10.17188/1313313


Tags: Niobium zinc (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
-0.147 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
7.80 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
Pm3m [221]
Hall
-P 4 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]
SiC (mp-7631) <0 0 1> <1 1 1> 0.001 108.0
C (mp-66) <1 1 0> <1 1 0> 0.003 198.4
SiC (mp-11714) <0 0 1> <1 1 1> 0.003 108.0
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.006 62.3
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.007 44.1
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.008 54.0
GaN (mp-804) <0 0 1> <1 1 1> 0.014 27.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.016 77.9
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.020 31.2
CdS (mp-672) <1 1 0> <1 1 0> 0.025 198.4
CdS (mp-672) <0 0 1> <1 1 1> 0.031 108.0
GaN (mp-804) <1 1 0> <1 1 0> 0.032 88.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.033 242.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.036 77.9
Au (mp-81) <1 0 0> <1 0 0> 0.039 140.3
Au (mp-81) <1 1 0> <1 1 0> 0.042 198.4
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.043 233.8
CsI (mp-614603) <1 0 0> <1 0 0> 0.056 62.3
CdSe (mp-2691) <1 0 0> <1 0 0> 0.058 77.9
PbS (mp-21276) <1 1 1> <1 1 1> 0.059 189.0
CsI (mp-614603) <1 1 0> <1 1 0> 0.060 88.2
CsI (mp-614603) <1 1 1> <1 1 1> 0.062 108.0
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.076 132.3
BN (mp-984) <1 1 1> <1 1 0> 0.087 308.6
InP (mp-20351) <1 0 0> <1 0 0> 0.090 140.3
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.096 155.9
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.096 187.0
InP (mp-20351) <1 1 0> <1 1 0> 0.097 198.4
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.107 44.1
Ag (mp-124) <1 0 0> <1 0 0> 0.107 140.3
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.111 81.0
Ni (mp-23) <1 0 0> <1 0 0> 0.111 62.3
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.112 77.9
Ag (mp-124) <1 1 0> <1 1 0> 0.115 198.4
GaSe (mp-1943) <0 0 1> <1 1 1> 0.121 243.0
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.131 132.3
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.136 108.0
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.142 311.7
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.148 324.0
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.152 280.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.157 77.9
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.163 171.5
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.164 171.5
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.167 220.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.168 62.3
KCl (mp-23193) <1 1 0> <1 1 0> 0.179 176.3
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.183 296.1
Mg (mp-153) <1 1 0> <1 1 0> 0.197 88.2
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.207 54.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.208 140.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
187 85 85 0 0 0
85 187 85 0 0 0
85 85 187 0 0 0
0 0 0 90 0 0
0 0 0 0 90 0
0 0 0 0 0 90
Compliance Tensor Sij (10-12Pa-1)
7.5 -2.3 -2.3 0 0 0
-2.3 7.5 -2.3 0 0 0
-2.3 -2.3 7.5 0 0 0
0 0 0 11.1 0 0
0 0 0 0 11.1 0
0 0 0 0 0 11.1
Shear Modulus GV
74 GPa
Bulk Modulus KV
119 GPa
Shear Modulus GR
69 GPa
Bulk Modulus KR
119 GPa
Shear Modulus GVRH
71 GPa
Bulk Modulus KVRH
119 GPa
Elastic Anisotropy
0.39
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Zn Nb_pv
Final Energy/Atom
-3.6297 eV
Corrected Energy
-14.5189 eV
-14.5189 eV = -14.5189 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 150184
  • 645561
  • 105258
  • 645564

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)