material

ZrB

ID:

mp-451

DOI:

10.17188/1208219


Tags: Zirconium boride (1/1)

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
-0.376 eV

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

Energy Above Hull / Atom
0.367 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
5.72 g/cm3

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

Decomposes To
ZrB2 + Zr
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
Fm3m [225]
Hall
-F 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]
CdSe (mp-2691) <1 0 0> <1 0 0> 0.000 193.1
MgO (mp-1265) <1 1 1> <1 1 1> 0.001 125.4
MgO (mp-1265) <1 1 0> <1 1 0> 0.001 102.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.002 193.1
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.003 167.2
WS2 (mp-224) <0 0 1> <1 1 1> 0.003 167.2
LiF (mp-1138) <1 0 0> <1 0 0> 0.004 217.2
Mg (mp-153) <0 0 1> <1 1 1> 0.005 167.2
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.006 125.4
PbSe (mp-2201) <1 0 0> <1 0 0> 0.016 193.1
PbS (mp-21276) <1 1 0> <1 1 0> 0.017 102.4
Mg (mp-153) <1 1 1> <1 0 0> 0.018 120.7
GaP (mp-2490) <1 0 0> <1 0 0> 0.024 120.7
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.027 125.4
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.028 102.4
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.031 125.4
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.032 125.4
C (mp-48) <1 0 1> <1 1 0> 0.033 238.9
Cu (mp-30) <1 1 1> <1 1 1> 0.033 292.6
Cu (mp-30) <1 1 0> <1 1 0> 0.036 204.8
NaCl (mp-22862) <1 1 1> <1 1 1> 0.037 167.2
NaCl (mp-22862) <1 1 0> <1 1 0> 0.038 136.5
SiC (mp-8062) <1 0 0> <1 0 0> 0.041 96.5
ZnO (mp-2133) <1 1 0> <1 1 0> 0.052 273.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.054 217.2
TePb (mp-19717) <1 0 0> <1 0 0> 0.054 217.2
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.061 217.2
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.071 120.7
Si (mp-149) <1 0 0> <1 0 0> 0.072 120.7
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.073 193.1
C (mp-48) <0 0 1> <1 0 0> 0.074 168.9
AlN (mp-661) <1 0 1> <1 0 0> 0.079 265.5
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.080 120.7
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.081 193.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.082 68.3
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.085 193.1
CdS (mp-672) <1 0 1> <1 0 0> 0.094 362.0
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.097 167.2
InAs (mp-20305) <1 0 0> <1 0 0> 0.105 193.1
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.113 273.0
BN (mp-984) <0 0 1> <1 0 0> 0.119 193.1
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.127 313.7
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.129 334.4
CdTe (mp-406) <1 0 0> <1 0 0> 0.129 217.2
InSb (mp-20012) <1 0 0> <1 0 0> 0.159 217.2
Ni (mp-23) <1 1 1> <1 0 0> 0.159 168.9
Al (mp-134) <1 1 0> <1 1 0> 0.164 68.3
CdS (mp-672) <1 0 0> <1 0 0> 0.170 144.8
GaN (mp-804) <1 0 0> <1 0 0> 0.179 289.6
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.190 307.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
356 60 60 0 0 0
60 356 60 0 0 0
60 60 356 0 0 0
0 0 0 51 0 0
0 0 0 0 51 0
0 0 0 0 0 51
Compliance Tensor Sij (10-12Pa-1)
3 -0.4 -0.4 0 0 0
-0.4 3 -0.4 0 0 0
-0.4 -0.4 3 0 0 0
0 0 0 19.5 0 0
0 0 0 0 19.5 0
0 0 0 0 0 19.5
Shear Modulus GV
90 GPa
Bulk Modulus KV
158 GPa
Shear Modulus GR
69 GPa
Bulk Modulus KR
158 GPa
Shear Modulus GVRH
80 GPa
Bulk Modulus KVRH
158 GPa
Elastic Anisotropy
1.49
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: B Zr_sv
Final Energy/Atom
-7.9899 eV
Corrected Energy
-15.9798 eV
-15.9798 eV = -15.9798 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 615760
  • 76256
  • 44605
  • 615753

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)