material

HfB

ID:

mp-345

DOI:

10.17188/1206843


Tags: Hafnium 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
-0.420 eV

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

Energy Above Hull / Atom
0.348 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
11.10 g/cm3

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

Decomposes To
Hf + HfB2
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
We have not yet calculated a detailed bandstructure for this material
  • 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]
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.000 283.8
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.000 324.3
C (mp-66) <1 1 0> <1 1 0> 0.001 198.6
KCl (mp-23193) <1 1 1> <1 1 1> 0.002 283.8
ZnO (mp-2133) <0 0 1> <1 1 1> 0.002 121.6
SiC (mp-8062) <1 1 0> <1 1 0> 0.002 297.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.008 210.6
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.009 132.4
CdS (mp-672) <1 1 0> <1 1 0> 0.029 99.3
Cu (mp-30) <1 0 0> <1 0 0> 0.035 117.0
AlN (mp-661) <0 0 1> <1 1 1> 0.038 162.1
Al (mp-134) <1 0 0> <1 0 0> 0.047 210.6
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.049 210.6
C (mp-48) <0 0 1> <1 1 1> 0.053 162.1
GaN (mp-804) <1 1 0> <1 1 0> 0.057 264.8
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.062 210.6
Au (mp-81) <1 1 1> <1 1 1> 0.065 121.6
Au (mp-81) <1 1 0> <1 1 0> 0.068 99.3
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.075 264.8
GaN (mp-804) <1 0 1> <1 1 1> 0.081 283.8
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.086 280.9
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.089 280.9
TiO2 (mp-390) <0 0 1> <1 0 0> 0.094 117.0
CsI (mp-614603) <1 1 0> <1 1 0> 0.095 264.8
InP (mp-20351) <1 1 0> <1 1 0> 0.102 99.3
WS2 (mp-224) <1 0 1> <1 1 0> 0.119 231.7
GaSe (mp-1943) <0 0 1> <1 1 1> 0.120 162.1
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.135 210.6
Ga2O3 (mp-886) <0 1 0> <1 1 1> 0.142 283.8
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.145 121.6
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.147 162.1
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.149 297.9
Ag (mp-124) <1 1 1> <1 1 1> 0.162 121.6
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.169 162.1
Ag (mp-124) <1 1 0> <1 1 0> 0.170 99.3
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.171 280.9
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.191 280.9
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.196 297.9
WS2 (mp-224) <0 0 1> <1 1 0> 0.255 132.4
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.255 132.4
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.273 351.1
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.273 351.1
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.279 304.3
Mg (mp-153) <0 0 1> <1 1 0> 0.298 132.4
C (mp-66) <1 0 0> <1 0 0> 0.303 117.0
CdS (mp-672) <1 1 1> <1 0 0> 0.310 210.6
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.319 231.7
TiO2 (mp-390) <1 1 0> <1 1 0> 0.329 264.8
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.334 162.1
Al2O3 (mp-1143) <1 0 1> <1 1 1> 0.345 324.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
394 65 65 0 0 0
65 394 65 0 0 0
65 65 394 0 0 0
0 0 0 49 0 0
0 0 0 0 49 0
0 0 0 0 0 49
Compliance Tensor Sij (10-12Pa-1)
2.7 -0.4 -0.4 0 0 0
-0.4 2.7 -0.4 0 0 0
-0.4 -0.4 2.7 0 0 0
0 0 0 20.2 0 0
0 0 0 0 20.2 0
0 0 0 0 0 20.2
Shear Modulus GV
96 GPa
Bulk Modulus KV
175 GPa
Shear Modulus GR
69 GPa
Bulk Modulus KR
175 GPa
Shear Modulus GVRH
82 GPa
Bulk Modulus KVRH
175 GPa
Elastic Anisotropy
1.96
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: B Hf_pv
Final Energy/Atom
-8.7359 eV
Corrected Energy
-17.4718 eV
-17.4718 eV = -17.4718 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 76128
  • 614418

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)