material

HfVGe

ID:

mp-10312

DOI:

10.17188/1186954


Tags: High pressure experimental phase Hafnium vanadium germanide (1/1/1)

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
Non-magnetic
Formation Energy / Atom
-0.608 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.012 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
10.02 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
HfVGe
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 ↑ ↓

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]
CdSe (mp-2691) <1 0 0> <0 0 1> 0.001 347.0
Ag (mp-124) <1 0 0> <0 0 1> 0.005 69.4
Ni (mp-23) <1 0 0> <0 0 1> 0.006 111.0
Au (mp-81) <1 0 0> <0 0 1> 0.007 69.4
GaSb (mp-1156) <1 0 0> <0 0 1> 0.009 347.0
C (mp-48) <0 0 1> <0 0 1> 0.017 111.0
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.022 222.1
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.024 124.9
PbSe (mp-2201) <1 0 0> <0 0 1> 0.029 347.0
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.033 249.9
LaF3 (mp-905) <1 1 0> <0 0 1> 0.037 277.6
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.048 347.0
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.051 124.9
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.057 55.5
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.058 111.0
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.076 27.8
GaN (mp-804) <1 0 1> <0 0 1> 0.078 208.2
Mg (mp-153) <1 0 1> <0 0 1> 0.089 208.2
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.092 166.6
LiF (mp-1138) <1 1 0> <0 0 1> 0.098 305.4
SiC (mp-7631) <1 0 0> <0 0 1> 0.101 236.0
Mg (mp-153) <1 0 0> <0 0 1> 0.103 83.3
CsI (mp-614603) <1 0 0> <0 0 1> 0.115 124.9
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.124 347.0
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.134 347.0
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.148 333.1
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.152 304.1
CdS (mp-672) <1 1 0> <0 0 1> 0.158 249.9
InAs (mp-20305) <1 1 1> <0 0 1> 0.159 333.1
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.163 360.9
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.179 208.2
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.181 208.2
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.182 333.1
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.186 138.8
MgO (mp-1265) <1 1 1> <0 0 1> 0.191 222.1
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.198 27.8
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.217 124.9
ZnO (mp-2133) <1 1 1> <0 0 1> 0.229 124.9
LiNbO3 (mp-3731) <1 0 1> <1 1 1> 0.233 77.3
C (mp-48) <1 1 0> <0 0 1> 0.236 236.0
LiTaO3 (mp-3666) <1 0 1> <1 1 1> 0.243 77.3
ZnO (mp-2133) <1 1 0> <1 1 0> 0.254 152.1
AlN (mp-661) <1 0 1> <0 0 1> 0.255 194.3
SiC (mp-11714) <1 0 1> <0 0 1> 0.260 319.3
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.263 124.9
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.275 194.3
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.276 138.8
C (mp-66) <1 1 0> <0 0 1> 0.277 291.5
ZnO (mp-2133) <1 0 0> <1 1 1> 0.281 154.6
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.289 124.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
193 160 98 0 0 0
160 193 98 0 0 0
98 98 298 0 0 0
0 0 0 93 0 0
0 0 0 0 93 0
0 0 0 0 0 151
Compliance Tensor Sij (10-12Pa-1)
16.8 -13.4 -1.1 0 0 0
-13.4 16.8 -1.1 0 0 0
-1.1 -1.1 4.1 0 0 0
0 0 0 10.7 0 0
0 0 0 0 10.7 0
0 0 0 0 0 6.6
Shear Modulus GV
89 GPa
Bulk Modulus KV
155 GPa
Shear Modulus GR
50 GPa
Bulk Modulus KR
154 GPa
Shear Modulus GVRH
70 GPa
Bulk Modulus KVRH
155 GPa
Elastic Anisotropy
3.89
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba2Sb (mp-9908) 0.3173 0.030 2
Ba2Bi (mp-567872) 0.3217 0.027 2
Sr2As (mp-15697) 0.3511 0.080 2
Ba2As (mp-2768) 0.2873 0.079 2
GdO2 (mp-21149) 0.3552 0.141 2
YTiGe (mp-10455) 0.1827 0.022 3
ZrTiAs (mp-30147) 0.2271 0.000 3
CeScGe (mp-16275) 0.2247 0.034 3
TbTiGe (mp-10078) 0.2148 0.021 3
ZrVGe (mp-10311) 0.0834 0.000 3
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: V_pv Ge_d Hf_pv
Final Energy/Atom
-8.4958 eV
Corrected Energy
-50.9745 eV
-50.9745 eV = -50.9745 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 88211
Submitted by
User remarks:
  • High pressure experimental phase
  • Hafnium vanadium germanide (1/1/1)

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)