material

Zn3B

ID:

mp-971853

DOI:

10.17188/1313650


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
Non-magnetic
Formation Energy / Atom
0.616 eV

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

Energy Above Hull / Atom
0.616 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
6.79 g/cm3

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

Decomposes To
B + Zn
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]
TiO2 (mp-2657) <1 1 1> <1 1 0> -0.117 58.1
SiC (mp-11714) <0 0 1> <1 0 0> -0.064 41.1
YVO4 (mp-19133) <1 1 0> <1 0 0> -0.062 328.6
SiC (mp-7631) <0 0 1> <1 0 0> -0.059 41.1
GdScO3 (mp-5690) <0 1 1> <1 1 0> -0.047 271.1
GdScO3 (mp-5690) <1 1 1> <1 0 0> -0.029 287.5
Te2W (mp-22693) <0 1 0> <1 1 0> -0.022 329.2
ZnO (mp-2133) <0 0 1> <1 0 0> -0.011 178.0
CdWO4 (mp-19387) <1 1 1> <1 1 0> -0.006 154.9
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.000 232.8
BN (mp-984) <0 0 1> <1 1 1> 0.000 71.1
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.000 27.4
CsI (mp-614603) <1 1 0> <1 1 0> 0.002 174.3
CsI (mp-614603) <1 0 0> <1 0 0> 0.003 123.2
LiF (mp-1138) <1 1 0> <1 1 0> 0.005 213.0
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.005 23.7
KCl (mp-23193) <1 1 1> <1 1 1> 0.006 71.1
KCl (mp-23193) <1 1 0> <1 1 0> 0.007 58.1
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.008 213.0
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.008 348.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.009 342.3
GaN (mp-804) <1 1 0> <1 1 0> 0.011 58.1
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.014 342.3
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.014 109.5
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.015 109.5
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.016 174.3
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.016 123.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.017 27.4
BaF2 (mp-1029) <1 0 0> <1 1 1> 0.018 118.6
Mg (mp-153) <1 1 0> <1 1 0> 0.018 58.1
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.019 118.6
MgO (mp-1265) <1 1 1> <1 1 1> 0.019 94.9
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.020 123.2
MgO (mp-1265) <1 1 0> <1 1 0> 0.020 77.5
C (mp-48) <1 0 1> <1 0 0> 0.021 260.1
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.023 205.4
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.027 38.7
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.030 23.7
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.031 232.4
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.033 219.1
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.035 166.0
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.037 348.5
C (mp-66) <1 1 1> <1 0 0> 0.041 246.5
InSb (mp-20012) <1 1 1> <1 1 1> 0.042 308.3
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.042 94.9
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.045 174.3
Ni (mp-23) <1 1 0> <1 1 0> 0.045 154.9
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.045 123.2
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.045 348.5
GaSe (mp-1943) <0 0 1> <1 1 1> 0.045 166.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
150 62 62 0 0 0
62 150 62 0 0 0
62 62 150 0 0 0
0 0 0 -18 0 0
0 0 0 0 -18 0
0 0 0 0 0 -18
Compliance Tensor Sij (10-12Pa-1)
8.7 -2.5 -2.5 0 0 0
-2.5 8.7 -2.5 0 0 0
-2.5 -2.5 8.7 0 0 0
0 0 0 -56.9 0 0
0 0 0 0 -56.9 0
0 0 0 0 0 -56.9
Shear Modulus GV
7 GPa
Bulk Modulus KV
91 GPa
Shear Modulus GR
-40 GPa
Bulk Modulus KR
91 GPa
Shear Modulus GVRH
-16 GPa
Bulk Modulus KVRH
91 GPa
Elastic Anisotropy
-5.91
Poisson's Ratio
0.59

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Zn B
Final Energy/Atom
-2.0074 eV
Corrected Energy
-8.0297 eV
-8.0297 eV = -8.0297 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)