material

HfCo2

ID:

mp-2337

DOI:

10.17188/1199459


Tags: Cobalt hafnium (2/1)

Material Details

Final Magnetic Moment
2.278 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
-0.367 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
12.09 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
Fd3m [227]
Hall
F 4d 2 3 1d
Point Group
m3m
Crystal System
cubic

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]
InP (mp-20351) <1 1 0> <1 1 0> 0.000 200.8
InP (mp-20351) <1 1 1> <1 1 1> 0.000 246.0
CdS (mp-672) <0 0 1> <1 1 1> 0.007 246.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.017 236.7
Cu (mp-30) <1 0 0> <1 0 0> 0.021 236.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.021 189.3
SiC (mp-11714) <0 0 1> <1 0 0> 0.034 331.3
SiC (mp-7631) <0 0 1> <1 0 0> 0.035 331.3
CdS (mp-672) <1 1 0> <1 1 0> 0.040 200.8
InAs (mp-20305) <1 0 0> <1 0 0> 0.063 189.3
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.079 189.3
C (mp-66) <1 1 0> <1 1 0> 0.080 200.8
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.082 246.0
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.083 236.7
Si (mp-149) <1 0 0> <1 0 0> 0.091 236.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.129 94.7
Cu (mp-30) <1 1 0> <1 1 0> 0.132 200.8
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.145 133.9
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.169 189.3
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.173 164.0
PbS (mp-21276) <1 1 0> <1 1 0> 0.177 200.8
PbS (mp-21276) <1 1 1> <1 1 1> 0.178 246.0
ZnO (mp-2133) <1 1 0> <1 1 0> 0.251 267.8
GaN (mp-804) <1 1 0> <1 1 0> 0.275 267.8
CdSe (mp-2691) <1 0 0> <1 0 0> 0.284 189.3
Au (mp-81) <1 1 0> <1 1 0> 0.300 200.8
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.302 267.8
CdS (mp-672) <1 0 0> <1 0 0> 0.319 142.0
MgO (mp-1265) <1 1 0> <1 1 0> 0.330 200.8
GaSb (mp-1156) <1 0 0> <1 0 0> 0.347 189.3
CsI (mp-614603) <1 1 0> <1 1 0> 0.349 267.8
GdScO3 (mp-5690) <0 1 1> <1 1 1> 0.377 164.0
BN (mp-984) <0 0 1> <1 0 0> 0.388 331.3
GaP (mp-2490) <1 1 1> <1 1 0> 0.393 267.8
Mg (mp-153) <1 1 1> <1 0 0> 0.394 236.7
BN (mp-984) <1 0 0> <1 0 0> 0.395 236.7
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.397 142.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.435 189.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.444 142.0
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.459 284.0
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.460 164.0
GaP (mp-2490) <1 0 0> <1 0 0> 0.469 236.7
Ag (mp-124) <1 1 0> <1 1 0> 0.473 200.8
Ni (mp-23) <1 0 0> <1 1 1> 0.473 246.0
GaAs (mp-2534) <1 1 1> <1 0 0> 0.493 284.0
Mg (mp-153) <0 0 1> <1 0 0> 0.499 236.7
Al (mp-134) <1 1 1> <1 0 0> 0.503 142.0
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.505 200.8
TiO2 (mp-390) <1 1 0> <1 1 0> 0.508 267.8
NaCl (mp-22862) <1 1 1> <1 0 0> 0.513 284.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
247 111 111 0 0 0
111 247 111 0 0 0
111 111 247 0 0 0
0 0 0 79 0 0
0 0 0 0 79 0
0 0 0 0 0 79
Compliance Tensor Sij (10-12Pa-1)
5.6 -1.8 -1.8 0 0 0
-1.8 5.6 -1.8 0 0 0
-1.8 -1.8 5.6 0 0 0
0 0 0 12.7 0 0
0 0 0 0 12.7 0
0 0 0 0 0 12.7
Shear Modulus GV
74 GPa
Bulk Modulus KV
156 GPa
Shear Modulus GR
74 GPa
Bulk Modulus KR
156 GPa
Shear Modulus GVRH
74 GPa
Bulk Modulus KVRH
156 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Co Hf_pv
Final Energy/Atom
-8.4255 eV
Corrected Energy
-50.5532 eV
-50.5532 eV = -50.5532 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 623776
  • 623777
  • 623778
  • 102481
  • 603224
  • 623773

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)