material

HfAl3

ID:

mp-568718

DOI:

10.17188/1274658


Tags: Aluminum hafnium (3/1)

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
Non-magnetic
Formation Energy / Atom
-0.395 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
6.26 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
C (mp-66) <1 0 0> <0 0 1> 0.001 64.0
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.002 16.0
PbS (mp-21276) <1 0 0> <0 0 1> 0.002 143.9
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.003 137.7
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.008 143.9
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.013 64.0
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.020 137.7
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.021 207.9
MgO (mp-1265) <1 0 0> <0 0 1> 0.037 143.9
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.041 64.0
SiC (mp-8062) <1 1 0> <0 0 1> 0.084 351.8
NaCl (mp-22862) <1 1 0> <1 0 0> 0.087 137.7
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.087 68.8
Fe3O4 (mp-19306) <1 1 0> <1 0 0> 0.090 206.5
ZnO (mp-2133) <1 1 0> <1 0 0> 0.101 275.4
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.101 137.7
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.103 64.0
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.104 143.9
Al (mp-134) <1 1 0> <1 0 0> 0.107 68.8
GaN (mp-804) <1 0 1> <1 0 1> 0.111 282.7
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.113 80.0
MgO (mp-1265) <1 1 0> <1 0 0> 0.121 206.5
NaCl (mp-22862) <1 0 0> <0 0 1> 0.121 32.0
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.132 159.9
InP (mp-20351) <1 0 0> <0 0 1> 0.138 143.9
CdS (mp-672) <1 0 0> <0 0 1> 0.154 255.9
Au (mp-81) <1 1 0> <0 0 1> 0.165 271.8
CdS (mp-672) <1 1 1> <0 0 1> 0.168 207.9
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.177 319.8
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.183 159.9
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.184 68.8
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.187 16.0
BN (mp-984) <1 1 0> <0 0 1> 0.193 335.8
PbS (mp-21276) <1 1 0> <1 0 0> 0.195 206.5
ZnO (mp-2133) <1 0 0> <0 0 1> 0.199 175.9
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.199 239.9
Ag (mp-124) <1 1 0> <0 0 1> 0.213 271.8
Ni (mp-23) <1 1 0> <0 0 1> 0.221 239.9
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.229 191.9
Cu (mp-30) <1 1 0> <1 0 0> 0.232 206.5
Ni (mp-23) <1 1 1> <0 0 1> 0.236 335.8
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.245 275.4
NaCl (mp-22862) <1 1 1> <1 0 0> 0.252 275.4
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.255 206.5
TiO2 (mp-390) <0 0 1> <0 0 1> 0.267 127.9
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.269 137.7
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.276 287.8
BN (mp-984) <1 0 0> <0 0 1> 0.280 95.9
Te2W (mp-22693) <0 1 0> <1 0 0> 0.285 275.4
Al (mp-134) <1 0 0> <0 0 1> 0.294 16.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
204 66 54 0 0 0
66 204 54 0 0 0
54 54 199 0 0 0
0 0 0 80 0 0
0 0 0 0 80 0
0 0 0 0 0 98
Compliance Tensor Sij (10-12Pa-1)
5.7 -1.6 -1.1 0 0 0
-1.6 5.7 -1.1 0 0 0
-1.1 -1.1 5.7 0 0 0
0 0 0 12.5 0 0
0 0 0 0 12.5 0
0 0 0 0 0 10.2
Shear Modulus GV
80 GPa
Bulk Modulus KV
106 GPa
Shear Modulus GR
79 GPa
Bulk Modulus KR
106 GPa
Shear Modulus GVRH
80 GPa
Bulk Modulus KVRH
106 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.20

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
64
U Values
--
Pseudopotentials
VASP PAW: Hf_pv Al
Final Energy/Atom
-5.6949 eV
Corrected Energy
-45.5589 eV
-45.5589 eV = -45.5589 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 109214

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)