material

HfNbB4

ID:

mp-38818

DOI:

10.17188/1207569


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
-0.862 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
9.03 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
Immm [71]
Hall
-I 2 2
Point Group
mmm
Crystal System
orthorhombic

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]
AlN (mp-661) <0 0 1> <0 0 1> 0.003 17.0
InSb (mp-20012) <1 1 1> <0 0 1> 0.006 152.7
CdTe (mp-406) <1 1 1> <0 0 1> 0.012 152.7
AlN (mp-661) <1 1 0> <1 0 1> 0.014 81.3
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.015 50.9
BN (mp-984) <1 1 1> <0 1 1> 0.017 136.4
LaF3 (mp-905) <0 0 1> <0 0 1> 0.031 135.7
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.044 147.7
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.047 84.8
GaTe (mp-542812) <1 0 0> <0 0 1> 0.059 135.7
PbSe (mp-2201) <1 0 0> <0 0 1> 0.065 271.4
GaSb (mp-1156) <1 0 0> <0 0 1> 0.071 271.4
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.075 152.7
CdSe (mp-2691) <1 0 0> <0 0 1> 0.086 271.4
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.111 118.8
LiGaO2 (mp-5854) <1 1 0> <1 0 1> 0.124 243.8
YAlO3 (mp-3792) <1 0 0> <1 0 1> 0.148 40.6
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.150 84.8
Au (mp-81) <1 1 1> <0 1 1> 0.152 272.8
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.166 118.8
Si (mp-149) <1 0 0> <0 0 1> 0.173 118.8
YAlO3 (mp-3792) <0 1 0> <1 1 1> 0.174 275.5
CdS (mp-672) <1 0 0> <1 1 0> 0.175 85.3
SiC (mp-11714) <1 1 1> <1 0 0> 0.179 110.8
CdS (mp-672) <1 1 0> <1 0 0> 0.195 147.7
CdSe (mp-2691) <1 1 0> <0 1 1> 0.200 54.6
GaSb (mp-1156) <1 1 0> <0 1 1> 0.206 54.6
InP (mp-20351) <1 1 0> <0 1 1> 0.211 300.1
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.216 243.8
PbSe (mp-2201) <1 1 0> <0 1 1> 0.226 54.6
SiC (mp-8062) <1 0 0> <0 0 1> 0.227 135.7
Ag (mp-124) <1 1 1> <0 1 1> 0.240 272.8
SiC (mp-8062) <1 1 0> <1 0 1> 0.244 81.3
C (mp-66) <1 1 0> <0 1 1> 0.245 54.6
TePb (mp-19717) <1 1 0> <0 1 1> 0.248 245.5
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.249 169.6
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.251 271.4
C (mp-48) <0 0 1> <0 0 1> 0.265 101.8
ZnTe (mp-2176) <1 1 0> <0 1 1> 0.279 54.6
SiC (mp-7631) <1 1 0> <1 0 1> 0.281 81.3
InAs (mp-20305) <1 0 0> <0 0 1> 0.282 271.4
Ag (mp-124) <1 1 0> <0 1 1> 0.294 218.2
InAs (mp-20305) <1 1 0> <0 1 1> 0.299 54.6
LiAlO2 (mp-3427) <1 1 1> <1 1 1> 0.306 321.4
LaF3 (mp-905) <1 0 0> <1 0 1> 0.309 162.6
TiO2 (mp-390) <1 0 0> <0 0 1> 0.310 220.5
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.320 258.5
InAs (mp-20305) <1 1 1> <1 0 1> 0.332 325.1
LaAlO3 (mp-2920) <1 1 0> <0 1 1> 0.359 245.5
BaTiO3 (mp-5986) <1 1 0> <0 1 0> 0.369 213.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
595 160 94 0 0 0
160 429 157 0 0 0
94 157 591 0 0 0
0 0 0 236 0 0
0 0 0 0 239 0
0 0 0 0 0 240
Compliance Tensor Sij (10-12Pa-1)
1.9 -0.7 -0.1 0 0 0
-0.7 2.8 -0.6 0 0 0
-0.1 -0.6 1.9 0 0 0
0 0 0 4.2 0 0
0 0 0 0 4.2 0
0 0 0 0 0 4.2
Shear Modulus GV
223 GPa
Bulk Modulus KV
271 GPa
Shear Modulus GR
215 GPa
Bulk Modulus KR
268 GPa
Shear Modulus GVRH
219 GPa
Bulk Modulus KVRH
269 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.18

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
256
U Values
--
Pseudopotentials
VASP PAW: B Hf_pv Nb_pv
Final Energy/Atom
-8.6598 eV
Corrected Energy
-51.9588 eV
-51.9588 eV = -51.9588 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • ordering of disordered crystal

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)