material

ZrB6

ID:

mp-1001788

DOI:

10.17188/1273039


Material Details

Final Magnetic Moment
0.246 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-0.017 eV

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

Energy Above Hull / Atom
0.408 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
3.88 g/cm3

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

Decomposes To
ZrB2 + B
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%)

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]
Mg (mp-153) <0 0 1> <1 1 1> 0.000 114.1
CdTe (mp-406) <1 1 0> <1 1 0> 0.000 186.4
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.000 46.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.000 32.9
CdS (mp-672) <1 0 1> <1 1 0> 0.001 163.1
InSb (mp-20012) <1 1 0> <1 1 0> 0.001 186.4
CdS (mp-672) <0 0 1> <1 1 1> 0.004 199.7
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.007 131.8
GaAs (mp-2534) <1 1 0> <1 1 0> 0.007 46.6
Ni (mp-23) <1 1 1> <1 1 1> 0.008 85.6
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.009 131.8
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.009 345.9
GaP (mp-2490) <1 1 0> <1 1 0> 0.009 256.3
Ni (mp-23) <1 1 0> <1 1 0> 0.009 69.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.009 32.9
CdSe (mp-2691) <1 1 1> <1 1 1> 0.009 199.7
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.009 114.1
GaN (mp-804) <1 1 1> <1 0 0> 0.010 214.2
WS2 (mp-224) <0 0 1> <1 1 1> 0.010 114.1
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.013 199.7
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.013 214.2
BN (mp-984) <0 0 1> <1 1 1> 0.018 114.1
InAs (mp-20305) <1 1 1> <1 1 1> 0.019 199.7
GaSb (mp-1156) <1 1 1> <1 1 1> 0.021 199.7
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.027 131.8
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.027 302.9
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.028 256.3
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.032 256.3
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.033 28.5
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.034 28.5
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.034 186.4
KCl (mp-23193) <1 0 0> <1 0 0> 0.035 82.4
LaF3 (mp-905) <1 0 0> <1 0 0> 0.035 214.2
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.036 233.0
Ge (mp-32) <1 1 0> <1 1 0> 0.037 46.6
PbSe (mp-2201) <1 1 1> <1 1 1> 0.041 199.7
Cu (mp-30) <1 0 0> <1 0 0> 0.042 65.9
Ge (mp-32) <1 0 0> <1 0 0> 0.047 32.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.048 148.3
Al (mp-134) <1 1 1> <1 1 1> 0.051 28.5
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.051 199.7
Si (mp-149) <1 0 0> <1 0 0> 0.054 148.3
Al (mp-134) <1 1 0> <1 1 0> 0.056 23.3
Si (mp-149) <1 1 0> <1 1 0> 0.056 256.3
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.059 233.0
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.061 256.3
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.067 214.2
Al (mp-134) <1 0 0> <1 0 0> 0.069 16.5
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.071 302.9
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.074 313.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
442 48 48 0 0 0
48 442 48 0 0 0
48 48 442 0 0 0
0 0 0 1 0 0
0 0 0 0 1 0
0 0 0 0 0 1
Compliance Tensor Sij (10-12Pa-1)
2.3 -0.2 -0.2 0 0 0
-0.2 2.3 -0.2 0 0 0
-0.2 -0.2 2.3 0 0 0
0 0 0 1047.9 0 0
0 0 0 0 1047.9 0
0 0 0 0 0 1047.9
Shear Modulus GV
79 GPa
Bulk Modulus KV
179 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
179 GPa
Shear Modulus GVRH
41 GPa
Bulk Modulus KVRH
179 GPa
Elastic Anisotropy
245.48
Poisson's Ratio
0.39

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Zr_sv B
Final Energy/Atom
-6.9631 eV
Corrected Energy
-48.7414 eV
-48.7414 eV = -48.7414 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • MP user submission

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)