material

HfAl3

ID:

mp-2614

DOI:

10.17188/1201111


Tags: Aluminium hafnium (3/1) Aluminium hafnium (3/1) - HT

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
-0.386 eV

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

Energy Above Hull / Atom
0.010 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
6.20 g/cm3

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

Decomposes To
HfAl3
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]
Fe2O3 (mp-24972) <1 1 0> <1 0 0> 0.002 246.2
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.007 62.4
PbSe (mp-2201) <1 0 0> <0 0 1> 0.020 77.9
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.025 31.2
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.029 175.9
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.044 281.4
GaSb (mp-1156) <1 0 0> <0 0 1> 0.044 77.9
GaN (mp-804) <0 0 1> <0 0 1> 0.047 171.5
Au (mp-81) <1 0 0> <0 0 1> 0.047 140.3
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.052 218.3
CsI (mp-614603) <1 0 0> <0 0 1> 0.068 62.4
Cu (mp-30) <1 1 1> <1 0 0> 0.070 316.5
CdSe (mp-2691) <1 0 0> <0 0 1> 0.070 77.9
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.075 269.3
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.083 175.9
SrTiO3 (mp-4651) <1 0 1> <1 0 1> 0.085 269.3
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.100 70.3
InP (mp-20351) <1 0 0> <0 0 1> 0.102 140.3
BN (mp-984) <1 0 1> <0 0 1> 0.105 202.7
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.108 155.9
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.110 187.1
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.126 77.9
Ag (mp-124) <1 0 0> <0 0 1> 0.129 140.3
Ni (mp-23) <1 0 0> <0 0 1> 0.134 62.4
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.145 316.5
GaN (mp-804) <1 0 0> <1 0 1> 0.157 153.9
TeO2 (mp-2125) <0 1 0> <1 1 1> 0.185 208.5
SiC (mp-8062) <1 0 0> <0 0 1> 0.188 77.9
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.190 62.4
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.192 269.3
C (mp-48) <1 1 1> <1 0 1> 0.194 307.8
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.199 218.3
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.217 269.3
ZnO (mp-2133) <1 0 1> <1 0 0> 0.218 175.9
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.219 153.9
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.220 218.3
CdS (mp-672) <1 0 1> <1 0 1> 0.228 192.4
Te2W (mp-22693) <1 0 0> <1 0 1> 0.228 192.4
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.233 281.4
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.233 280.6
MgO (mp-1265) <1 1 1> <1 0 0> 0.238 281.4
SiC (mp-11714) <1 0 0> <1 0 1> 0.243 153.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.244 171.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.244 171.5
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.252 140.3
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.254 246.2
SiC (mp-11714) <1 0 1> <1 1 1> 0.259 260.6
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.261 77.9
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.265 269.3
Al2O3 (mp-1143) <1 0 1> <1 0 1> 0.267 269.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
189 91 49 0 0 0
91 189 49 0 0 0
49 49 207 0 0 0
0 0 0 89 0 0
0 0 0 0 89 0
0 0 0 0 0 126
Compliance Tensor Sij (10-12Pa-1)
7 -3.2 -0.9 0 0 0
-3.2 7 -0.9 0 0 0
-0.9 -0.9 5.3 0 0 0
0 0 0 11.2 0 0
0 0 0 0 11.2 0
0 0 0 0 0 7.9
Shear Modulus GV
87 GPa
Bulk Modulus KV
107 GPa
Shear Modulus GR
80 GPa
Bulk Modulus KR
107 GPa
Shear Modulus GVRH
83 GPa
Bulk Modulus KVRH
107 GPa
Elastic Anisotropy
0.49
Poisson's Ratio
0.19

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
104
U Values
--
Pseudopotentials
VASP PAW: Al Hf_pv
Final Energy/Atom
-5.6851 eV
Corrected Energy
-22.7405 eV
-22.7405 eV = -22.7405 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57896
  • 608074

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)