material

Hf2Ga
ID:

mp-30572
DOI:

10.17188/1204963

Tags: High pressure experimental phase 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
FM
Formation Energy / Atom
-0.399 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
0.009 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
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • 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:
Visualize with ELATE
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Nb4CoP (mp-21447) 0.3646 0.043 3
Nb4SiNi (mp-22396) 0.2373 0.009 3
Nb4FeSi (mp-22312) 0.4245 0.044 3
Nb4CoSi (mp-10003) 0.3606 0.019 3
Zr4CuP (mp-581733) 0.2870 0.058 3
Tl2Au (mp-30571) 0.1383 0.000 2
Zr2Al (mp-12773) 0.0764 0.058 2
Hf2Ge (mp-9939) 0.0833 0.000 2
Th2Ag (mp-2233) 0.0959 0.017 2
Hf2Si (mp-9938) 0.1229 0.000 2
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
None
U Values
--
Pseudopotentials
VASP PAW: Ga_d Hf_pv
Final Energy/Atom
-8.0474 eV
Corrected Energy
-48.2844 eV
-48.2844 eV = -48.2844 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 634302
  • 102809
Submitted by
User remarks:
  • High pressure experimental phase
  • Gallium hafnium (1/2)

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)