material

Hf6CoBi2

ID:

mp-31383

DOI:

10.17188/1205622


Tags: High pressure experimental phase Hafnium cobalt bismuthide (6/1/2)

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
FM
Formation Energy / Atom
-0.253 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
13.23 g/cm3

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

Decomposes To
Stable
Band Gap
0.018 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
P62m [189]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • 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> 0.000 161.1
LaF3 (mp-905) <0 0 1> <1 0 0> 0.015 227.8
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.043 161.1
ZnO (mp-2133) <1 0 0> <1 0 0> 0.044 227.8
BN (mp-984) <1 1 1> <1 0 0> 0.074 170.9
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.085 197.3
SiC (mp-7631) <0 0 1> <1 0 0> 0.099 199.4
ZnO (mp-2133) <0 0 1> <1 1 1> 0.099 291.7
SiC (mp-11714) <0 0 1> <1 0 0> 0.100 199.4
SiC (mp-11714) <1 1 0> <1 1 1> 0.104 218.8
KCl (mp-23193) <1 1 1> <0 0 1> 0.105 214.8
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.116 85.4
Cu (mp-30) <1 0 0> <1 0 0> 0.136 142.4
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.141 227.8
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.168 227.8
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.179 161.1
WS2 (mp-224) <1 0 0> <1 0 0> 0.185 227.8
Te2W (mp-22693) <0 0 1> <1 0 0> 0.191 284.8
TiO2 (mp-390) <1 1 1> <1 1 1> 0.192 218.8
CsI (mp-614603) <1 0 0> <1 0 0> 0.200 313.3
WS2 (mp-224) <1 0 1> <1 0 0> 0.218 227.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.226 341.7
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.226 227.8
Cu (mp-30) <1 1 1> <0 0 1> 0.232 161.1
SiC (mp-11714) <1 1 1> <1 1 1> 0.234 218.8
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.247 199.4
GaP (mp-2490) <1 1 0> <1 0 0> 0.259 85.4
Mg (mp-153) <1 0 1> <1 1 0> 0.264 345.3
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.280 227.8
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.288 256.3
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.291 85.4
Ni (mp-23) <1 0 0> <1 0 0> 0.299 313.3
Au (mp-81) <1 1 1> <0 0 1> 0.299 214.8
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.315 256.3
TiO2 (mp-390) <0 0 1> <1 0 1> 0.318 243.1
GaSe (mp-1943) <0 0 1> <0 0 1> 0.321 161.1
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.324 256.3
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.324 53.7
Si (mp-149) <1 1 0> <1 0 0> 0.333 85.4
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.333 199.4
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.334 214.8
Fe2O3 (mp-24972) <1 1 0> <1 1 0> 0.336 246.6
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.341 85.4
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.359 227.8
MgO (mp-1265) <1 1 0> <1 0 0> 0.370 227.8
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.374 85.4
GaN (mp-804) <0 0 1> <1 0 1> 0.376 243.1
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.394 256.3
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.399 243.1
SiC (mp-7631) <1 0 1> <1 0 1> 0.404 243.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
188 90 72 0 0 0
90 188 72 0 0 0
72 72 173 0 0 0
0 0 0 75 0 0
0 0 0 0 75 0
0 0 0 0 0 49
Compliance Tensor Sij (10-12Pa-1)
7.4 -2.9 -1.9 0 0 0
-2.9 7.4 -1.9 0 0 0
-1.9 -1.9 7.4 0 0 0
0 0 0 13.4 0 0
0 0 0 0 13.4 0
0 0 0 0 0 20.6
Shear Modulus GV
61 GPa
Bulk Modulus KV
113 GPa
Shear Modulus GR
58 GPa
Bulk Modulus KR
112 GPa
Shear Modulus GVRH
59 GPa
Bulk Modulus KVRH
112 GPa
Elastic Anisotropy
0.21
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ho6CoTe2 (mp-976064) 0.2293 0.000 3
Zr6FeSb2 (mp-12962) 0.2735 0.000 3
Hf6NiSb2 (mp-15297) 0.2769 0.000 3
Dy6CoTe2 (mp-1079700) 0.2631 0.000 3
Er6CoTe2 (mp-1079725) 0.2146 0.000 3
Fe3B (mp-973682) 0.7020 0.018 2
MgSi (mp-1073780) 0.6576 0.175 2
MgSi (mp-1073754) 0.7099 0.170 2
Mg2Si (mp-1074668) 0.7172 0.224 2
Pu3Co (mp-510140) 0.7039 0.167 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Hf_pv Co Bi
Final Energy/Atom
-8.5450 eV
Corrected Energy
-76.9046 eV
-76.9046 eV = -76.9046 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 54566
Submitted by
User remarks:
  • High pressure experimental phase
  • Hafnium cobalt bismuthide (6/1/2)

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)