material

Hf2Ge

ID:

mp-9939

DOI:

10.17188/1317000


Tags: Hafnium germanide (2/1)

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
-0.654 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
12.21 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]
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.000 44.1
InSb (mp-20012) <1 0 0> <0 0 1> 0.005 44.1
CdTe (mp-406) <1 0 0> <0 0 1> 0.012 44.1
InP (mp-20351) <1 0 0> <0 0 1> 0.033 176.4
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.041 248.8
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.050 352.8
Cu (mp-30) <1 0 0> <0 0 1> 0.070 220.5
Ag (mp-124) <1 1 0> <1 0 0> 0.081 316.6
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.090 169.2
PbSe (mp-2201) <1 0 0> <0 0 1> 0.116 352.8
GaSe (mp-1943) <0 0 1> <1 0 0> 0.118 175.9
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.122 175.9
ZnO (mp-2133) <1 0 0> <1 0 0> 0.122 35.2
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.131 281.5
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.131 282.1
Au (mp-81) <1 1 0> <1 0 0> 0.159 316.6
TePb (mp-19717) <1 1 0> <1 0 0> 0.174 246.3
GaSb (mp-1156) <1 0 0> <0 0 1> 0.176 352.8
Au (mp-81) <1 0 0> <0 0 1> 0.183 88.2
Ni (mp-23) <1 0 0> <1 1 1> 0.183 199.5
CdTe (mp-406) <1 1 0> <1 0 0> 0.186 246.3
Ni (mp-23) <1 1 1> <1 0 1> 0.198 169.2
ZnO (mp-2133) <1 1 0> <1 1 0> 0.201 149.3
InSb (mp-20012) <1 1 0> <1 0 0> 0.212 246.3
C (mp-66) <1 0 0> <0 0 1> 0.218 220.5
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.224 220.5
CdSe (mp-2691) <1 0 0> <0 0 1> 0.232 352.8
Mg (mp-153) <1 0 1> <1 0 0> 0.239 316.6
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.246 220.5
Te2W (mp-22693) <0 0 1> <1 1 0> 0.270 199.0
BN (mp-984) <1 0 1> <1 0 0> 0.275 316.6
LiF (mp-1138) <1 0 0> <0 0 1> 0.283 220.5
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.286 264.6
LiNbO3 (mp-3731) <1 0 0> <1 1 0> 0.287 149.3
SiC (mp-11714) <0 0 1> <1 1 0> 0.293 49.8
SiC (mp-7631) <0 0 1> <1 1 0> 0.294 49.8
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.295 133.0
TePb (mp-19717) <1 1 1> <1 1 0> 0.295 149.3
Te2Mo (mp-602) <1 1 1> <1 0 1> 0.297 282.1
SiC (mp-8062) <1 1 1> <1 1 0> 0.299 99.5
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.304 99.5
PbS (mp-21276) <1 1 1> <1 0 0> 0.309 316.6
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.314 220.5
GaN (mp-804) <0 0 1> <1 1 1> 0.318 199.5
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.338 99.5
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.343 44.1
Ag (mp-124) <1 0 0> <0 0 1> 0.345 88.2
C (mp-48) <0 0 1> <1 1 0> 0.351 99.5
Mg (mp-153) <1 1 1> <1 0 1> 0.360 338.5
ZrO2 (mp-2858) <0 1 1> <1 1 0> 0.368 199.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
259 70 70 0 0 0
70 246 81 0 0 -0
70 81 246 0 0 0
0 0 0 78 -0 0
0 0 0 -0 108 0
0 -0 0 0 0 108
Compliance Tensor Sij (10-12Pa-1)
4.4 -0.9 -0.9 0 0 0
-0.9 4.8 -1.3 0 0 0
-0.9 -1.3 4.8 0 0 0
0 0 0 12.8 0 0
0 0 0 0 9.3 0
0 0 0 0 0 9.3
Shear Modulus GV
94 GPa
Bulk Modulus KV
133 GPa
Shear Modulus GR
92 GPa
Bulk Modulus KR
133 GPa
Shear Modulus GVRH
93 GPa
Bulk Modulus KVRH
133 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
63
U Values
--
Pseudopotentials
VASP PAW: Ge_d Hf_pv
Final Energy/Atom
-8.8306 eV
Corrected Energy
-52.9836 eV
-52.9836 eV = -52.9836 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42524

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)