material

Hf2Al

ID:

mp-12772

DOI:

10.17188/1189179


Tags: Hafnium aluminium (2/1)

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
Unknown
Formation Energy / Atom
-0.264 eV

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

Energy Above Hull / Atom
0.040 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
10.40 g/cm3

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

Decomposes To
Hf4Al3 + Hf
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/mcm [140]
Hall
-I 4 2c
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]
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.003 214.7
TiO2 (mp-390) <0 0 1> <0 0 1> 0.004 187.9
MgO (mp-1265) <1 0 0> <0 0 1> 0.006 234.9
GaN (mp-804) <1 0 0> <1 1 0> 0.021 50.6
CdS (mp-672) <1 1 0> <1 0 0> 0.022 250.5
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.049 143.2
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.053 151.8
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.067 253.1
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.077 214.7
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.077 151.8
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.081 35.8
DyScO3 (mp-31120) <1 0 1> <1 1 1> 0.083 276.2
AlN (mp-661) <1 0 0> <1 0 1> 0.095 295.3
Mg (mp-153) <1 1 0> <1 0 0> 0.099 143.2
AlN (mp-661) <1 1 1> <1 0 0> 0.107 143.2
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.121 143.2
ZnO (mp-2133) <0 0 1> <1 0 0> 0.140 214.7
TbScO3 (mp-31119) <1 0 1> <1 1 1> 0.166 276.2
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.172 236.2
Fe3O4 (mp-19306) <1 0 0> <1 0 1> 0.174 295.3
Mg (mp-153) <1 0 0> <1 1 0> 0.195 50.6
InAs (mp-20305) <1 0 0> <0 0 1> 0.222 187.9
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.224 71.6
TeO2 (mp-2125) <1 0 1> <1 0 1> 0.225 236.2
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.225 322.1
WS2 (mp-224) <1 0 0> <1 1 1> 0.233 138.1
YVO4 (mp-19133) <0 0 1> <1 1 1> 0.240 207.2
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.242 118.1
BN (mp-984) <1 0 0> <0 0 1> 0.248 234.9
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.252 187.9
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.253 71.6
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.260 234.9
ZnO (mp-2133) <1 1 1> <1 0 0> 0.267 322.1
Si (mp-149) <1 0 0> <0 0 1> 0.274 234.9
C (mp-66) <1 0 0> <1 1 1> 0.277 207.2
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.296 143.2
Fe2O3 (mp-24972) <1 0 1> <1 1 0> 0.303 151.8
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.307 357.9
CaCO3 (mp-3953) <0 0 1> <1 0 1> 0.317 177.2
C (mp-66) <1 1 1> <1 0 1> 0.320 177.2
SiC (mp-11714) <1 0 1> <1 0 0> 0.324 286.3
C (mp-48) <1 0 0> <1 1 0> 0.334 151.8
SiC (mp-8062) <1 0 0> <0 0 1> 0.340 94.0
GaN (mp-804) <1 1 0> <1 0 0> 0.343 143.2
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.354 107.4
Te2W (mp-22693) <0 1 0> <1 0 0> 0.368 107.4
NaCl (mp-22862) <1 1 1> <0 0 1> 0.371 281.9
TiO2 (mp-390) <1 0 1> <1 1 0> 0.389 202.5
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.389 187.9
MoS2 (mp-1434) <1 0 0> <1 1 0> 0.399 202.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
181 86 86 0 0 0
86 162 86 0 0 0
86 86 162 0 0 0
0 0 0 59 0 0
0 0 0 0 72 0
0 0 0 0 0 72
Compliance Tensor Sij (10-12Pa-1)
8.2 -2.8 -2.8 0 0 0
-2.8 9.5 -3.5 0 0 0
-2.8 -3.5 9.5 0 0 0
0 0 0 16.8 0 0
0 0 0 0 13.9 0
0 0 0 0 0 13.9
Shear Modulus GV
57 GPa
Bulk Modulus KV
113 GPa
Shear Modulus GR
54 GPa
Bulk Modulus KR
113 GPa
Shear Modulus GVRH
56 GPa
Bulk Modulus KVRH
113 GPa
Elastic Anisotropy
0.34
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
63
U Values
--
Pseudopotentials
VASP PAW: Al Hf_pv
Final Energy/Atom
-8.1491 eV
Corrected Energy
-48.8946 eV
-48.8946 eV = -48.8946 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 150773

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)