material

Hf2Ga3

ID:

mp-11441

DOI:

10.17188/1187833


Tags: Gallium hafnium (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
-0.493 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
10.55 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
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%)

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]
ZrO2 (mp-2858) <0 0 1> <0 1 1> 0.016 274.8
WS2 (mp-224) <1 1 0> <0 0 1> 0.022 156.2
CaF2 (mp-2741) <1 0 0> <0 1 1> 0.029 91.6
NdGaO3 (mp-3196) <1 1 0> <0 1 1> 0.030 183.2
BN (mp-984) <0 0 1> <0 0 1> 0.030 104.1
LiAlO2 (mp-3427) <0 0 1> <0 1 1> 0.035 274.8
KTaO3 (mp-3614) <1 0 0> <0 1 1> 0.037 274.8
Mg (mp-153) <1 1 1> <0 1 0> 0.044 150.8
LiGaO2 (mp-5854) <0 1 1> <0 1 0> 0.057 301.6
GaP (mp-2490) <1 0 0> <0 1 1> 0.057 91.6
Ni (mp-23) <1 0 0> <0 1 1> 0.061 183.2
GdScO3 (mp-5690) <0 1 1> <0 1 1> 0.076 274.8
GaTe (mp-542812) <1 0 0> <0 0 1> 0.079 312.3
Al (mp-134) <1 0 0> <0 1 1> 0.080 274.8
WS2 (mp-224) <1 1 1> <0 0 1> 0.110 156.2
CsI (mp-614603) <1 0 0> <0 1 1> 0.115 183.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.116 312.3
NdGaO3 (mp-3196) <0 0 1> <0 1 1> 0.138 91.6
Mg (mp-153) <0 0 1> <0 0 1> 0.144 52.1
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.164 158.6
WS2 (mp-224) <0 0 1> <1 1 1> 0.164 158.6
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 0.185 226.2
SrTiO3 (mp-4651) <0 0 1> <0 1 1> 0.191 91.6
AlN (mp-661) <1 1 0> <0 1 1> 0.216 274.8
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.221 312.3
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.221 156.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.223 156.2
Te2Mo (mp-602) <1 0 1> <0 1 1> 0.247 274.8
LiF (mp-1138) <1 1 0> <1 0 0> 0.252 259.0
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.252 129.5
YAlO3 (mp-3792) <1 1 0> <0 1 1> 0.253 274.8
AlN (mp-661) <1 0 0> <0 1 0> 0.253 301.6
LiGaO2 (mp-5854) <1 0 1> <0 1 1> 0.265 91.6
TbScO3 (mp-31119) <0 1 1> <0 1 1> 0.267 274.8
TeO2 (mp-2125) <0 1 1> <0 1 0> 0.269 75.4
GaP (mp-2490) <1 1 0> <1 0 0> 0.275 129.5
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.286 156.2
TiO2 (mp-2657) <1 1 0> <0 1 1> 0.288 274.8
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.289 52.1
GaN (mp-804) <1 1 1> <0 1 0> 0.298 150.8
BN (mp-984) <1 0 0> <0 1 1> 0.301 274.8
SrTiO3 (mp-4651) <1 1 0> <0 1 1> 0.309 183.2
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.314 52.1
LaF3 (mp-905) <0 0 1> <0 0 1> 0.322 312.3
InSb (mp-20012) <1 1 0> <0 0 1> 0.329 312.3
CdTe (mp-406) <1 1 0> <0 0 1> 0.332 312.3
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.333 260.3
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.337 312.3
Si (mp-149) <1 0 0> <0 1 1> 0.340 91.6
CeO2 (mp-20194) <1 0 0> <0 1 1> 0.354 91.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
220 63 63 0 0 0
63 216 86 0 0 0
63 86 191 0 0 0
0 0 0 68 0 0
0 0 0 0 68 0
0 0 0 0 0 49
Compliance Tensor Sij (10-12Pa-1)
5.2 -1 -1.2 0 0 0
-1 5.8 -2.3 0 0 0
-1.2 -2.3 6.7 0 0 0
0 0 0 14.7 0 0
0 0 0 0 14.7 0
0 0 0 0 0 20.3
Shear Modulus GV
65 GPa
Bulk Modulus KV
117 GPa
Shear Modulus GR
63 GPa
Bulk Modulus KR
117 GPa
Shear Modulus GVRH
64 GPa
Bulk Modulus KVRH
117 GPa
Elastic Anisotropy
0.15
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
42
U Values
--
Pseudopotentials
VASP PAW: Ga_d Hf_pv
Final Energy/Atom
-6.2935 eV
Corrected Energy
-62.9349 eV
-62.9349 eV = -62.9349 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 103729

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)