material

Hf2Ga

ID:

mp-30572

DOI:

10.17188/1204963


Tags: Gallium hafnium (1/2)

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
-0.402 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
11.89 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/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]
PbS (mp-21276) <1 0 0> <0 0 1> 0.000 180.2
Ag (mp-124) <1 0 0> <0 0 1> 0.001 225.3
ZnO (mp-2133) <1 1 0> <1 1 0> 0.012 150.7
MgO (mp-1265) <1 0 0> <0 0 1> 0.024 90.1
Au (mp-81) <1 1 0> <1 0 0> 0.026 319.7
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.052 225.3
Mg (mp-153) <1 0 1> <1 0 0> 0.068 319.7
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.074 225.3
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.075 142.1
Mg (mp-153) <1 0 0> <1 1 0> 0.076 50.2
WS2 (mp-224) <1 0 0> <1 1 1> 0.078 134.9
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.078 202.4
Te2W (mp-22693) <0 0 1> <1 1 0> 0.080 200.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.080 319.7
AlN (mp-661) <1 1 1> <1 0 0> 0.088 142.1
C (mp-66) <1 0 0> <1 1 1> 0.092 202.4
Te2Mo (mp-602) <1 1 1> <1 0 1> 0.124 286.8
Cu (mp-30) <1 0 0> <0 0 1> 0.139 225.3
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.163 142.1
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.164 172.1
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.168 251.1
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.174 100.5
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.176 251.1
Ni (mp-23) <1 1 1> <1 0 1> 0.182 172.1
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.183 269.9
Si (mp-149) <1 1 0> <1 1 0> 0.185 251.1
TeO2 (mp-2125) <1 0 1> <1 0 1> 0.192 229.5
BN (mp-984) <0 0 1> <1 0 0> 0.192 248.6
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.197 355.2
TiO2 (mp-390) <1 0 1> <1 1 0> 0.198 200.9
InP (mp-20351) <1 0 0> <0 0 1> 0.198 180.2
CdTe (mp-406) <1 1 0> <1 0 0> 0.208 248.6
InSb (mp-20012) <1 1 0> <1 0 0> 0.213 248.6
MoS2 (mp-1434) <1 0 0> <1 1 0> 0.214 200.9
GaSe (mp-1943) <0 0 1> <1 0 0> 0.216 177.6
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.225 286.8
Ni (mp-23) <1 0 0> <0 0 1> 0.227 225.3
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.228 225.3
MgO (mp-1265) <1 1 1> <1 0 0> 0.231 284.1
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.237 251.1
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.270 315.4
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.274 286.8
GaN (mp-804) <1 0 0> <1 1 0> 0.282 50.2
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.291 319.7
Fe3O4 (mp-19306) <1 0 0> <1 0 1> 0.299 286.8
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.306 202.4
TeO2 (mp-2125) <0 1 1> <1 0 1> 0.320 229.5
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.325 202.4
SiC (mp-11714) <1 1 0> <1 0 0> 0.330 106.6
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.331 284.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
208 83 83 0 0 0
83 177 89 0 0 0
83 89 177 0 0 0
0 0 0 58 0 0
0 0 0 0 82 0
0 0 0 0 0 82
Compliance Tensor Sij (10-12Pa-1)
6.4 -2 -2 0 0 0
-2 8.2 -3.2 0 0 0
-2 -3.2 8.2 0 0 0
0 0 0 17.1 0 0
0 0 0 0 12.2 0
0 0 0 0 0 12.2
Shear Modulus GV
65 GPa
Bulk Modulus KV
119 GPa
Shear Modulus GR
61 GPa
Bulk Modulus KR
119 GPa
Shear Modulus GVRH
63 GPa
Bulk Modulus KVRH
119 GPa
Elastic Anisotropy
0.30
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
84
U Values
--
Pseudopotentials
VASP PAW: Ga_d Hf_pv
Final Energy/Atom
-8.0484 eV
Corrected Energy
-48.2902 eV
-48.2902 eV = -48.2902 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 102809

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)