material

Hf2Al3

ID:

mp-846

DOI:

10.17188/1308117


Tags: Aluminium hafnium (3/2) Hafnium aluminide (2/3)

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
-0.424 eV

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

Energy Above Hull / Atom
0.004 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
7.97 g/cm3

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

Decomposes To
Hf4Al3 + HfAl2
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
Fdd2 [43]
Hall
F 2 2d
Point Group
mm2
Crystal System
orthorhombic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.007 52.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.007 52.8
WS2 (mp-224) <1 1 1> <0 0 1> 0.007 158.4
Mg (mp-153) <0 0 1> <0 0 1> 0.009 52.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.016 316.8
LaF3 (mp-905) <0 0 1> <0 0 1> 0.023 316.8
SiO2 (mp-6930) <1 0 0> <0 1 1> 0.044 278.7
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.050 264.0
YAlO3 (mp-3792) <1 1 0> <0 1 1> 0.053 278.7
GaTe (mp-542812) <1 0 0> <0 0 1> 0.055 316.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.063 105.6
SrTiO3 (mp-4651) <0 0 1> <0 1 1> 0.063 92.9
CsI (mp-614603) <1 0 0> <0 1 1> 0.064 185.8
Al (mp-134) <1 0 0> <0 1 1> 0.074 278.7
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.082 264.0
Ag (mp-124) <1 0 0> <0 1 1> 0.083 278.7
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.083 158.4
Ni (mp-23) <1 0 0> <0 1 1> 0.085 185.8
Te2Mo (mp-602) <1 0 1> <0 1 1> 0.094 278.7
SrTiO3 (mp-4651) <1 1 0> <0 1 1> 0.096 185.8
Mg (mp-153) <1 1 1> <0 1 0> 0.097 152.9
ZrO2 (mp-2858) <0 0 1> <0 1 1> 0.104 278.7
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.107 158.4
KTaO3 (mp-3614) <1 0 0> <0 1 1> 0.111 278.7
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.111 264.0
NdGaO3 (mp-3196) <0 0 1> <0 1 1> 0.120 92.9
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.126 52.8
GaN (mp-804) <1 1 1> <0 1 0> 0.128 152.9
CsI (mp-614603) <1 1 1> <0 0 1> 0.144 105.6
NdGaO3 (mp-3196) <1 1 0> <0 1 1> 0.171 185.8
GaN (mp-804) <0 0 1> <1 1 1> 0.193 161.4
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.195 264.0
SiC (mp-11714) <0 0 1> <0 1 0> 0.205 305.7
SiC (mp-7631) <0 0 1> <0 1 0> 0.208 305.7
CdS (mp-672) <0 0 1> <0 0 1> 0.208 105.6
Mg (mp-153) <1 1 0> <0 1 0> 0.210 229.3
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.213 211.2
Si (mp-149) <1 1 0> <0 0 1> 0.214 211.2
LiGaO2 (mp-5854) <0 1 1> <0 1 0> 0.233 305.7
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.239 158.4
ZrO2 (mp-2858) <1 1 0> <0 1 1> 0.249 278.7
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.264 105.6
CaF2 (mp-2741) <1 0 0> <0 1 1> 0.268 92.9
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.271 52.8
GaN (mp-804) <1 1 0> <0 1 0> 0.282 229.3
CdS (mp-672) <1 0 0> <0 1 0> 0.284 229.3
Te2W (mp-22693) <0 1 1> <0 1 0> 0.289 229.3
LiAlO2 (mp-3427) <0 0 1> <0 1 1> 0.296 278.7
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.297 132.0
CsI (mp-614603) <1 1 0> <1 0 0> 0.305 263.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
235 53 56 0 0 0
53 211 76 0 0 0
56 76 210 0 0 0
0 0 0 72 0 0
0 0 0 0 77 0
0 0 0 0 0 41
Compliance Tensor Sij (10-12Pa-1)
4.7 -0.8 -0.9 0 0 0
-0.8 5.6 -1.8 0 0 0
-0.9 -1.8 5.7 0 0 0
0 0 0 13.9 0 0
0 0 0 0 13 0
0 0 0 0 0 24.5
Shear Modulus GV
69 GPa
Bulk Modulus KV
114 GPa
Shear Modulus GR
65 GPa
Bulk Modulus KR
114 GPa
Shear Modulus GVRH
67 GPa
Bulk Modulus KVRH
114 GPa
Elastic Anisotropy
0.37
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
42
U Values
--
Pseudopotentials
VASP PAW: Al Hf_pv
Final Energy/Atom
-6.6546 eV
Corrected Energy
-66.5459 eV
-66.5459 eV = -66.5459 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 608080
  • 57897
  • 608101
  • 109105

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)