material

HfGa3
ID:

mp-11387
DOI:

10.17188/1187791

Tags: Gallium hafnium (3/1)

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
-0.383 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
9.30 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/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]
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.001 30.5
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.002 198.0
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.004 137.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.005 167.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.005 167.5
InAs (mp-20305) <1 0 0> <0 0 1> 0.009 76.2
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.012 270.3
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.015 76.2
GaP (mp-2490) <1 0 0> <0 0 1> 0.016 30.5
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.017 60.9
Mg (mp-153) <0 0 1> <0 0 1> 0.019 167.5
C (mp-48) <1 0 0> <1 0 0> 0.025 212.9
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.027 283.9
CdS (mp-672) <1 0 0> <1 1 0> 0.033 200.7
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.038 270.3
SiC (mp-8062) <1 0 0> <0 0 1> 0.039 76.2
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.044 137.1
C (mp-48) <1 1 0> <1 0 1> 0.061 231.7
Ni (mp-23) <1 0 0> <0 0 1> 0.071 60.9
Ag (mp-124) <1 0 0> <0 0 1> 0.075 137.1
MgO (mp-1265) <1 1 1> <1 0 0> 0.096 248.4
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.096 270.3
Mg (mp-153) <1 1 0> <1 1 0> 0.105 200.7
MoSe2 (mp-1634) <1 0 0> <1 0 1> 0.120 154.5
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.120 283.9
CdSe (mp-2691) <1 0 0> <0 0 1> 0.134 76.2
CsI (mp-614603) <1 0 0> <0 0 1> 0.137 60.9
C (mp-66) <1 1 1> <1 0 0> 0.138 283.9
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.142 152.3
Mg (mp-153) <1 0 1> <1 0 0> 0.145 248.4
ZnO (mp-2133) <1 1 0> <1 0 0> 0.145 212.9
GaN (mp-804) <1 0 1> <1 0 0> 0.153 248.4
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.154 289.4
C (mp-48) <1 1 1> <0 0 1> 0.161 304.6
LiF (mp-1138) <1 1 0> <0 0 1> 0.162 258.9
Au (mp-81) <1 0 0> <0 0 1> 0.171 137.1
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.177 354.8
GaSb (mp-1156) <1 0 0> <0 0 1> 0.177 76.2
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.179 141.9
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.185 121.9
LiF (mp-1138) <1 1 1> <1 0 1> 0.200 115.8
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.202 157.3
GaTe (mp-542812) <1 0 0> <1 0 1> 0.212 270.3
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.215 154.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.223 167.5
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.223 30.5
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.229 250.9
BN (mp-984) <1 0 0> <1 0 0> 0.231 212.9
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.232 177.4
GaN (mp-804) <1 1 0> <1 1 0> 0.235 200.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
174 92 52 0 0 0
92 174 52 -0 0 0
52 52 184 0 0 0
0 -0 0 73 0 0
0 0 0 0 73 0
0 0 0 0 0 113
Compliance Tensor Sij (10-12Pa-1)
8.2 -3.9 -1.2 0 0 0
-3.9 8.2 -1.2 0 0 0
-1.2 -1.2 6.1 0 0 0
0 0 0 13.6 0 0
0 0 0 0 13.6 0
0 0 0 0 0 8.9
Shear Modulus GV
74 GPa
Bulk Modulus KV
103 GPa
Shear Modulus GR
67 GPa
Bulk Modulus KR
102 GPa
Shear Modulus GVRH
71 GPa
Bulk Modulus KVRH
102 GPa
Elastic Anisotropy
0.54
Poisson's Ratio
0.22

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Pa3W (mp-982597) 0.0213 0.292 2
ScBi3 (mp-973175) 0.0284 0.168 2
Hf3C (mp-976422) 0.0345 1.327 2
Ho3P (mp-977145) 0.0307 0.479 2
Sc3P (mp-981385) 0.0100 0.334 2
Ga (mp-140) 0.4268 0.019 1
Sb (mp-10631) 0.6936 0.308 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
104
U Values
--
Pseudopotentials
VASP PAW: Ga_d Hf_pv
Final Energy/Atom
-5.1444 eV
Corrected Energy
-20.5775 eV
-20.5775 eV = -20.5775 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 103728
Submitted by

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)