material

Hf2In5

ID:

mp-22050

DOI:

10.17188/1197316


Tags: Hafnium indium (2/5)

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
-0.153 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
9.28 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
P4/mbm [127]
Hall
-P 4 2ab
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]
LiF (mp-1138) <1 0 0> <0 0 1> 0.000 216.6
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.001 108.3
C (mp-66) <1 0 0> <0 0 1> 0.004 216.6
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.008 90.5
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.012 192.1
TePb (mp-19717) <1 0 0> <0 0 1> 0.015 216.6
GaTe (mp-542812) <1 0 0> <1 0 1> 0.020 225.9
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.023 96.0
ZnO (mp-2133) <0 0 1> <1 1 0> 0.026 316.9
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.029 320.1
SiC (mp-11714) <1 0 1> <1 0 1> 0.037 225.9
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.050 113.0
C (mp-48) <1 0 0> <1 1 0> 0.057 135.8
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.062 108.3
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.064 288.1
Bi2Se3 (mp-541837) <0 0 1> <1 0 1> 0.067 225.9
AlN (mp-661) <1 1 1> <1 0 1> 0.086 113.0
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.092 192.1
Te2W (mp-22693) <0 1 0> <1 0 0> 0.097 160.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.097 192.1
TiO2 (mp-390) <1 0 1> <1 0 0> 0.115 160.1
CdSe (mp-2691) <1 1 0> <1 1 0> 0.118 271.6
GaN (mp-804) <1 1 0> <1 0 0> 0.120 288.1
CdSe (mp-2691) <1 0 0> <1 0 0> 0.120 192.1
CdTe (mp-406) <1 0 0> <0 0 1> 0.122 216.6
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.138 113.0
GaSb (mp-1156) <1 1 0> <1 1 0> 0.140 271.6
GaSb (mp-1156) <1 0 0> <1 0 0> 0.142 192.1
InSb (mp-20012) <1 0 0> <0 0 1> 0.145 216.6
SiC (mp-7631) <1 0 1> <1 0 0> 0.145 96.0
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.150 316.9
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.153 288.1
Mg (mp-153) <0 0 1> <1 0 0> 0.170 352.1
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.176 108.3
PbSe (mp-2201) <1 1 0> <1 1 0> 0.176 271.6
PbSe (mp-2201) <1 0 0> <1 0 0> 0.177 192.1
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.199 135.8
Te2W (mp-22693) <1 1 0> <1 1 0> 0.209 226.4
C (mp-48) <0 0 1> <1 0 1> 0.216 225.9
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.216 108.3
GaTe (mp-542812) <0 1 0> <1 0 0> 0.217 192.1
Mg (mp-153) <1 0 1> <1 0 0> 0.218 224.1
GaN (mp-804) <0 0 1> <1 0 0> 0.247 352.1
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.251 256.1
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.252 256.1
Ni (mp-23) <1 1 0> <1 0 0> 0.255 256.1
GaTe (mp-542812) <1 1 0> <1 0 0> 0.257 192.1
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.267 108.3
Te2W (mp-22693) <0 0 1> <1 0 0> 0.272 288.1
Cu (mp-30) <1 1 0> <1 0 0> 0.273 224.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
168 39 39 0 0 0
39 127 37 0 0 0
39 37 127 0 0 0
0 0 0 35 0 0
0 0 0 0 46 0
0 0 0 0 0 46
Compliance Tensor Sij (10-12Pa-1)
6.7 -1.6 -1.6 0 0 0
-1.6 9 -2.1 0 0 0
-1.6 -2.1 9 0 0 0
0 0 0 28.6 0 0
0 0 0 0 21.6 0
0 0 0 0 0 21.6
Shear Modulus GV
46 GPa
Bulk Modulus KV
73 GPa
Shear Modulus GR
45 GPa
Bulk Modulus KR
71 GPa
Shear Modulus GVRH
45 GPa
Bulk Modulus KVRH
72 GPa
Elastic Anisotropy
0.15
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
15
U Values
--
Pseudopotentials
VASP PAW: In_d Hf_pv
Final Energy/Atom
-4.9406 eV
Corrected Energy
-69.1682 eV
-69.1682 eV = -69.1682 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 404531

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)