material

ZrVGe

ID:

mp-10311

DOI:

10.17188/1186953


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

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
-0.661 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
6.95 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
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]
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.001 211.3
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.008 338.1
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.040 126.8
SiC (mp-11714) <1 0 1> <0 0 1> 0.042 324.0
GaN (mp-804) <1 0 1> <0 0 1> 0.051 211.3
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.052 56.3
InP (mp-20351) <1 0 0> <0 0 1> 0.052 70.4
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.053 126.8
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.063 352.2
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.068 352.2
ZnO (mp-2133) <1 1 1> <0 0 1> 0.071 126.8
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.071 225.4
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.072 352.2
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.073 112.7
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.084 140.9
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.100 253.6
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.103 126.8
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.117 352.2
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.127 352.2
Au (mp-81) <1 0 0> <0 0 1> 0.128 70.4
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.139 253.6
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.151 126.8
C (mp-48) <1 1 1> <1 1 1> 0.160 236.0
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.165 282.6
LaF3 (mp-905) <1 1 0> <0 0 1> 0.170 281.7
LiF (mp-1138) <1 1 0> <0 0 1> 0.186 309.9
AlN (mp-661) <1 0 1> <0 0 1> 0.191 197.2
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.195 211.3
Mg (mp-153) <1 0 0> <0 0 1> 0.202 84.5
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.205 225.4
TiO2 (mp-390) <1 0 0> <1 0 0> 0.209 109.5
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.211 281.7
Mg (mp-153) <1 1 0> <1 1 0> 0.221 232.2
BN (mp-984) <1 0 1> <0 0 1> 0.234 239.5
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.238 211.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.239 211.3
Cu (mp-30) <1 1 0> <0 0 1> 0.258 295.8
Ag (mp-124) <1 0 0> <0 0 1> 0.261 70.4
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.261 309.9
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.264 112.7
Ni (mp-23) <1 0 0> <0 0 1> 0.268 112.7
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.279 366.2
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.290 225.4
C (mp-48) <0 0 1> <0 0 1> 0.291 112.7
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.293 253.6
Te2W (mp-22693) <0 0 1> <0 0 1> 0.298 267.6
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.299 273.7
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.301 126.8
AlN (mp-661) <1 0 0> <0 0 1> 0.304 155.0
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.304 126.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
191 149 88 0 0 0
149 191 88 0 0 0
88 88 282 0 0 0
0 0 0 89 0 0
0 0 0 0 89 0
0 0 0 0 0 143
Compliance Tensor Sij (10-12Pa-1)
13.7 -10.2 -1.1 0 0 0
-10.2 13.7 -1.1 0 0 0
-1.1 -1.1 4.2 0 0 0
0 0 0 11.3 0 0
0 0 0 0 11.3 0
0 0 0 0 0 7
Shear Modulus GV
87 GPa
Bulk Modulus KV
146 GPa
Shear Modulus GR
57 GPa
Bulk Modulus KR
146 GPa
Shear Modulus GVRH
72 GPa
Bulk Modulus KVRH
146 GPa
Elastic Anisotropy
2.65
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba2Sb (mp-9908) 0.3405 0.030 2
Ba2Bi (mp-567872) 0.3461 0.027 2
Sr2As (mp-15697) 0.3713 0.080 2
Ba2As (mp-2768) 0.3062 0.079 2
CeS2 (mp-1018663) 0.3880 0.000 2
YTiGe (mp-10455) 0.1436 0.022 3
ZrTiAs (mp-30147) 0.2235 0.000 3
GdTiGe (mp-20070) 0.2365 0.009 3
HfVGe (mp-10312) 0.0834 0.012 3
TbTiGe (mp-10078) 0.1636 0.021 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 Zr_sv
Final Energy/Atom
-8.0796 eV
Corrected Energy
-48.4774 eV
-48.4774 eV = -48.4774 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 88210
Submitted by
User remarks:
  • Zirconium vanadium germanide (1/1/1)
  • High pressure experimental phase

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)