material

HfAl2

ID:

mp-12657

DOI:

10.17188/1182268


Tags: Hafnium aluminium (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
-0.443 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
7.42 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
P63/mmc [194]
Hall
-P 6c 2c
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%)

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]
Mg (mp-153) <0 0 1> <0 0 1> 0.001 167.0
InAs (mp-20305) <1 0 0> <1 0 0> 0.003 229.0
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.006 229.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.008 167.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.009 167.0
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.013 286.2
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.020 137.4
C (mp-66) <1 1 1> <0 0 1> 0.022 286.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.022 229.0
BN (mp-984) <0 0 1> <0 0 1> 0.038 71.6
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.042 310.1
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.043 137.4
Ni (mp-23) <1 0 0> <1 0 0> 0.048 183.2
NaCl (mp-22862) <1 1 1> <0 0 1> 0.054 167.0
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.062 143.1
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.064 286.2
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.074 23.9
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.079 286.2
KCl (mp-23193) <1 1 1> <0 0 1> 0.081 71.6
C (mp-48) <1 0 0> <1 0 1> 0.094 154.9
CdSe (mp-2691) <1 0 0> <1 0 0> 0.104 229.0
BN (mp-984) <1 1 1> <1 0 0> 0.110 137.4
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.124 238.0
AlN (mp-661) <0 0 1> <0 0 1> 0.133 214.7
MgO (mp-1265) <1 1 1> <0 0 1> 0.143 95.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.144 229.0
Mg (mp-153) <1 1 0> <0 0 1> 0.167 143.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.174 286.2
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.179 47.7
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.184 23.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.204 229.0
C (mp-66) <1 1 0> <1 0 0> 0.209 320.6
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.209 119.3
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.215 320.6
SiC (mp-8062) <1 1 0> <1 0 0> 0.227 320.6
InSb (mp-20012) <1 1 1> <0 0 1> 0.231 310.1
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.232 95.4
ZnO (mp-2133) <1 0 0> <1 0 0> 0.239 137.4
CdS (mp-672) <0 0 1> <0 0 1> 0.239 286.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.242 167.0
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.246 229.0
Ni (mp-23) <1 1 0> <1 1 0> 0.256 158.7
CdTe (mp-406) <1 1 1> <0 0 1> 0.266 310.1
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.279 310.1
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.282 274.8
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.285 309.8
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.290 310.1
GaN (mp-804) <0 0 1> <0 0 1> 0.305 167.0
TiO2 (mp-390) <1 0 1> <1 0 0> 0.343 274.8
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.361 214.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
246 52 67 0 0 0
52 246 67 0 0 0
67 67 219 0 0 0
0 0 0 84 0 0
0 0 0 0 84 0
0 0 0 0 0 97
Compliance Tensor Sij (10-12Pa-1)
4.5 -0.6 -1.2 0 0 0
-0.6 4.5 -1.2 0 0 0
-1.2 -1.2 5.3 0 0 0
0 0 0 11.9 0 0
0 0 0 0 11.9 0
0 0 0 0 0 10.3
Shear Modulus GV
88 GPa
Bulk Modulus KV
120 GPa
Shear Modulus GR
87 GPa
Bulk Modulus KR
120 GPa
Shear Modulus GVRH
88 GPa
Bulk Modulus KVRH
120 GPa
Elastic Anisotropy
0.04
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Al Hf_pv
Final Energy/Atom
-6.2602 eV
Corrected Energy
-75.1219 eV
-75.1219 eV = -75.1219 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 109245

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)