material

HfFe2

ID:

mp-333

DOI:

10.17188/1206534


Tags: Iron hafnium (2/1)

Material Details

Final Magnetic Moment
6.465 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
-0.349 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
11.27 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]
Al (mp-134) <1 1 0> <1 1 0> 0.001 69.2
Al (mp-134) <1 1 1> <1 1 1> 0.001 84.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.009 69.2
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.009 84.7
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.010 244.5
C (mp-48) <0 0 1> <1 1 1> 0.014 84.7
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.015 195.6
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.016 244.5
ZnO (mp-2133) <0 0 1> <1 1 1> 0.017 84.7
NaCl (mp-22862) <1 1 0> <1 1 0> 0.033 138.3
Ni (mp-23) <1 0 0> <1 0 0> 0.037 48.9
Ni (mp-23) <1 1 0> <1 1 0> 0.038 69.2
Ni (mp-23) <1 1 1> <1 1 1> 0.038 84.7
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.040 244.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.044 244.5
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.044 207.5
GaP (mp-2490) <1 0 0> <1 0 0> 0.052 244.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.064 195.6
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.069 195.6
CsI (mp-614603) <1 0 0> <1 0 0> 0.091 244.5
Mg (mp-153) <1 1 1> <1 0 0> 0.095 244.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.105 195.6
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.113 138.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.121 207.5
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.123 146.7
CdSe (mp-2691) <1 0 0> <1 0 0> 0.145 195.6
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.158 195.6
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.169 244.5
GaAs (mp-2534) <1 1 0> <1 1 0> 0.173 138.3
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.194 276.6
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.202 244.5
PbS (mp-21276) <1 1 0> <1 1 0> 0.255 207.5
PbS (mp-21276) <1 1 1> <1 1 1> 0.258 254.1
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.285 207.5
ZnO (mp-2133) <1 1 0> <1 1 0> 0.285 276.6
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.291 244.5
Ge (mp-32) <1 1 0> <1 1 0> 0.299 138.3
GdScO3 (mp-5690) <1 0 1> <1 1 1> 0.305 169.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.308 97.8
Cu (mp-30) <1 1 0> <1 1 0> 0.317 207.5
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.324 195.6
NaCl (mp-22862) <1 1 1> <1 1 0> 0.336 276.6
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.357 276.6
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.365 342.3
Si (mp-149) <1 0 0> <1 0 0> 0.377 244.5
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.378 342.3
Au (mp-81) <1 1 0> <1 1 0> 0.391 276.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.393 244.5
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.403 195.6
TbScO3 (mp-31119) <1 0 1> <1 1 1> 0.410 169.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
253 117 117 0 0 0
117 253 117 0 0 0
117 117 253 0 0 0
0 0 0 93 0 0
0 0 0 0 93 0
0 0 0 0 0 93
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 10.7 0 0
0 0 0 0 10.7 0
0 0 0 0 0 10.7
Shear Modulus GV
83 GPa
Bulk Modulus KV
162 GPa
Shear Modulus GR
81 GPa
Bulk Modulus KR
162 GPa
Shear Modulus GVRH
82 GPa
Bulk Modulus KVRH
162 GPa
Elastic Anisotropy
0.12
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Fe_pv Hf_pv
Final Energy/Atom
-9.3077 eV
Corrected Energy
-55.8462 eV
-55.8462 eV = -55.8462 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 103498
  • 632252

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)