material

Hf3Al2

ID:

mp-8462

DOI:

10.17188/1308118


Tags: Hafnium aluminium (3/2) Hafnium aluminide (3/2)

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
-0.332 eV

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

Energy Above Hull / Atom
0.032 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
9.89 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
P42/mnm [136]
Hall
-P 4n 2n
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%)

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> 0.001 115.2
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.002 287.9
PbS (mp-21276) <1 0 0> <0 0 1> 0.002 287.9
TiO2 (mp-390) <0 0 1> <0 0 1> 0.033 57.6
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.037 230.3
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.052 221.3
SiC (mp-11714) <1 1 1> <1 1 0> 0.054 221.3
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.059 115.2
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.095 221.3
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.101 221.3
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.110 287.9
CdS (mp-672) <1 0 1> <1 1 0> 0.119 295.1
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.126 115.2
NaCl (mp-22862) <1 0 0> <0 0 1> 0.129 287.9
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.131 230.3
ZnO (mp-2133) <1 0 1> <1 1 1> 0.133 280.8
InP (mp-20351) <1 0 0> <0 0 1> 0.155 287.9
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.170 233.1
LiF (mp-1138) <1 0 0> <0 0 1> 0.187 287.9
GaTe (mp-542812) <1 0 0> <1 1 0> 0.188 221.3
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.200 287.9
LaAlO3 (mp-2920) <1 0 0> <1 1 1> 0.244 280.8
Au (mp-81) <1 0 0> <0 0 1> 0.253 230.3
BN (mp-984) <1 0 0> <0 0 1> 0.261 57.6
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.267 221.3
Te2W (mp-22693) <0 0 1> <1 1 0> 0.301 221.3
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.316 172.7
Al (mp-134) <1 0 0> <0 0 1> 0.316 287.9
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.321 287.9
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.330 230.3
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.334 221.3
ZnO (mp-2133) <1 1 1> <1 0 0> 0.339 156.5
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.341 208.7
SiC (mp-11714) <1 1 0> <1 1 0> 0.344 221.3
CdS (mp-672) <1 1 0> <1 1 0> 0.349 147.6
Si (mp-149) <1 1 0> <1 0 0> 0.352 208.7
BN (mp-984) <1 1 0> <0 0 1> 0.358 230.3
TiO2 (mp-390) <1 1 1> <1 1 0> 0.395 221.3
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.402 208.7
SiC (mp-11714) <1 0 0> <1 0 1> 0.405 155.4
MgO (mp-1265) <1 0 0> <0 0 1> 0.408 230.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.414 287.9
Ag (mp-124) <1 0 0> <0 0 1> 0.416 230.3
LiGaO2 (mp-5854) <1 0 0> <1 1 1> 0.421 280.8
Ni (mp-23) <1 0 0> <1 1 0> 0.435 73.8
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.439 208.7
Al (mp-134) <1 1 0> <1 0 0> 0.445 208.7
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.462 172.7
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.464 221.3
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.465 172.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
162 90 90 0 0 0
90 190 66 0 0 0
90 66 190 0 0 0
0 0 0 70 0 0
0 0 0 0 82 0
0 0 0 0 0 82
Compliance Tensor Sij (10-12Pa-1)
10.1 -3.6 -3.6 0 0 0
-3.6 7.2 -0.8 0 0 0
-3.6 -0.8 7.2 0 0 0
0 0 0 14.2 0 0
0 0 0 0 12.2 0
0 0 0 0 0 12.2
Shear Modulus GV
67 GPa
Bulk Modulus KV
115 GPa
Shear Modulus GR
61 GPa
Bulk Modulus KR
115 GPa
Shear Modulus GVRH
64 GPa
Bulk Modulus KVRH
115 GPa
Elastic Anisotropy
0.46
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
6
U Values
--
Pseudopotentials
VASP PAW: Al Hf_pv
Final Energy/Atom
-7.8038 eV
Corrected Energy
-156.0761 eV
-156.0761 eV = -156.0761 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 60632
  • 608083
  • 608103

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)