material

HfCo

ID:

mp-2027

DOI:

10.17188/1195399


Tags: High pressure experimental phase Cobalt hafnium (1/1)

Material Details

Final Magnetic Moment
0.477 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.396 eV

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

Energy Above Hull / Atom
0.003 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
12.61 g/cm3

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

Decomposes To
HfCo
Band Gap
0.020 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic
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]
Au (mp-81) <1 1 1> <1 1 1> 0.003 120.3
Fe2O3 (mp-24972) <1 0 1> <1 1 0> 0.004 224.5
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.005 17.2
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.005 68.7
C (mp-48) <0 0 1> <1 1 1> 0.008 68.7
Ag (mp-124) <1 1 1> <1 1 1> 0.008 120.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.012 248.1
MgO (mp-1265) <1 1 0> <1 1 0> 0.014 154.4
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.014 51.6
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.015 42.1
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.015 126.3
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.016 119.1
NaCl (mp-22862) <1 1 1> <1 1 1> 0.017 223.4
NaCl (mp-22862) <1 0 0> <1 0 0> 0.017 129.0
Si (mp-149) <1 1 1> <1 1 1> 0.018 51.6
Si (mp-149) <1 1 0> <1 1 0> 0.018 42.1
Al (mp-134) <1 1 0> <1 1 0> 0.018 252.6
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.018 99.2
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.024 68.7
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.024 56.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.025 39.7
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.025 129.0
LaF3 (mp-905) <1 1 0> <1 0 0> 0.027 277.8
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.034 158.8
Te2Mo (mp-602) <1 0 0> <1 1 1> 0.045 275.0
Ni (mp-23) <1 0 0> <1 0 0> 0.052 49.6
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.054 126.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.065 79.4
PbS (mp-21276) <1 0 0> <1 0 0> 0.066 178.6
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.068 307.6
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.073 308.7
PbS (mp-21276) <1 1 0> <1 1 0> 0.075 154.4
Bi2Te3 (mp-34202) <1 0 0> <1 1 1> 0.085 137.5
ZnO (mp-2133) <1 0 1> <1 1 0> 0.088 98.2
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.092 206.2
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.095 138.9
Te2W (mp-22693) <1 0 1> <1 0 0> 0.097 99.2
TiO2 (mp-390) <1 0 1> <1 1 0> 0.105 280.7
AlN (mp-661) <1 0 0> <1 0 0> 0.110 79.4
Cu (mp-30) <1 1 1> <1 1 1> 0.111 68.7
Cu (mp-30) <1 1 0> <1 1 0> 0.111 56.1
AlN (mp-661) <1 1 0> <1 0 0> 0.115 188.5
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.125 287.8
Mg (mp-153) <1 0 0> <1 0 0> 0.128 49.6
Mg (mp-153) <0 0 1> <1 0 0> 0.134 69.5
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.144 126.3
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.145 89.3
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.153 208.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.173 89.3
InSb (mp-20012) <1 1 0> <1 1 0> 0.179 126.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
230 114 114 0 0 0
114 230 114 0 0 0
114 114 230 0 0 0
0 0 0 55 0 0
0 0 0 0 55 0
0 0 0 0 0 55
Compliance Tensor Sij (10-12Pa-1)
6.5 -2.2 -2.2 0 0 0
-2.2 6.5 -2.2 0 0 0
-2.2 -2.2 6.5 0 0 0
0 0 0 18.2 0 0
0 0 0 0 18.2 0
0 0 0 0 0 18.2
Shear Modulus GV
56 GPa
Bulk Modulus KV
153 GPa
Shear Modulus GR
56 GPa
Bulk Modulus KR
153 GPa
Shear Modulus GVRH
56 GPa
Bulk Modulus KVRH
153 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HoTmZn2 (mp-983126) 0.0000 0.000 3
Pm2PtAu (mp-982772) 0.0000 0.000 3
Nd2IrAu (mp-973606) 0.0000 0.060 3
YbPrPd2 (mp-981530) 0.0000 0.015 3
YTmAl2 (mp-980662) 0.0000 0.021 3
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.026 4
VFeCoSi (mp-1066609) 0.0000 0.011 4
VFeCoSb (mp-1066862) 0.0000 0.178 4
ErPd (mp-851) 0.0000 0.000 2
YbRu (mp-567116) 0.0000 0.206 2
PrIn (mp-20023) 0.0000 0.000 2
ReC (mp-1009731) 0.0000 1.131 2
ScCu (mp-1169) 0.0000 0.000 2
Cu (mp-998890) 0.0000 0.035 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.346 1
U (mp-108) 0.0000 0.280 1
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: Co Hf_pv
Final Energy/Atom
-8.9282 eV
Corrected Energy
-17.8563 eV
-17.8563 eV = -17.8563 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 102480
  • 623772
  • 623775
Submitted by
User remarks:
  • High pressure experimental phase
  • Cobalt hafnium (1/1)

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)