material

HfCo3B2

ID:

mp-7804

DOI:

10.17188/1307002


Tags: Cobalt hafnium boride (3/1/2)

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
-0.580 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
10.17 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
P6/mmm [191]
Hall
-P 6 2
Point Group
6/mmm
Crystal System
hexagonal

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]
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.009 161.2
GaSe (mp-1943) <1 0 1> <1 0 0> 0.014 206.2
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.019 132.6
SiC (mp-11714) <1 1 0> <1 0 0> 0.029 162.0
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.041 294.6
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.043 124.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.044 60.4
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.054 20.1
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.059 279.9
LaF3 (mp-905) <1 0 1> <1 0 0> 0.062 279.9
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.064 309.3
BN (mp-984) <1 0 1> <1 0 0> 0.068 162.0
NaCl (mp-22862) <1 1 0> <1 0 1> 0.071 274.5
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 0 1> 0.072 149.7
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.078 206.2
MoS2 (mp-1434) <1 0 1> <1 0 0> 0.089 206.2
Ag (mp-124) <1 1 0> <1 1 1> 0.091 97.5
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.100 224.6
GaTe (mp-542812) <0 0 1> <0 0 1> 0.114 302.2
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.122 204.1
YAlO3 (mp-3792) <1 0 0> <1 0 1> 0.123 199.7
CaF2 (mp-2741) <1 1 0> <1 1 1> 0.125 130.0
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.126 100.7
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.131 76.5
CsI (mp-614603) <1 1 0> <1 1 1> 0.132 260.1
MoSe2 (mp-1634) <1 0 1> <1 1 1> 0.133 260.1
NdGaO3 (mp-3196) <1 0 0> <1 1 1> 0.133 130.0
MoSe2 (mp-1634) <1 0 0> <1 1 1> 0.139 260.1
CdS (mp-672) <1 0 0> <1 1 1> 0.143 227.6
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.144 309.3
Au (mp-81) <1 1 0> <1 1 1> 0.159 97.5
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.160 181.3
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.163 206.2
SiC (mp-11714) <1 1 1> <1 0 1> 0.165 274.5
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.168 224.6
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.169 191.5
Te2W (mp-22693) <1 1 0> <1 0 0> 0.172 220.9
GaP (mp-2490) <1 1 0> <1 1 1> 0.186 130.0
CdS (mp-672) <0 0 1> <0 0 1> 0.188 60.4
GaP (mp-2490) <1 1 1> <1 0 0> 0.193 265.1
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.195 178.6
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.196 274.5
Cu (mp-30) <1 1 0> <1 0 1> 0.204 74.9
GaN (mp-804) <1 1 1> <1 1 0> 0.208 153.1
GaTe (mp-542812) <1 0 0> <1 1 0> 0.210 178.6
Au (mp-81) <1 0 0> <0 0 1> 0.218 141.0
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.218 280.6
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.219 141.0
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.233 102.1
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.249 161.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
470 120 165 0 0 0
120 470 165 0 0 0
165 165 450 0 0 0
0 0 0 155 0 0
0 0 0 0 155 0
0 0 0 0 0 175
Compliance Tensor Sij (10-12Pa-1)
2.5 -0.4 -0.8 0 0 0
-0.4 2.5 -0.8 0 0 0
-0.8 -0.8 2.8 0 0 0
0 0 0 6.5 0 0
0 0 0 0 6.5 0
0 0 0 0 0 5.7
Shear Modulus GV
160 GPa
Bulk Modulus KV
255 GPa
Shear Modulus GR
158 GPa
Bulk Modulus KR
254 GPa
Shear Modulus GVRH
159 GPa
Bulk Modulus KVRH
255 GPa
Elastic Anisotropy
0.04
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: B Co Hf_pv
Final Energy/Atom
-8.0198 eV
Corrected Energy
-48.1189 eV
-48.1189 eV = -48.1189 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 23550

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)