material

ZrGeO4

ID:

mp-8042

DOI:

10.17188/1272941


Tags: High pressure experimental phase Zirconium germanate

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
-2.982 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
5.81 g/cm3

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

Decomposes To
Stable
Band Gap
3.740 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
I41/a [88]
Hall
I 4bw 1bw
Point Group
4/m
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 ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaP (mp-2490) <1 0 0> <0 0 1> 0.000 121.3
PbSe (mp-2201) <1 0 0> <0 0 1> 0.002 194.1
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.003 218.4
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.008 121.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.009 194.1
GaSb (mp-1156) <1 0 0> <0 0 1> 0.014 194.1
Mg (mp-153) <1 1 1> <0 0 1> 0.014 121.3
AlN (mp-661) <1 0 1> <0 0 1> 0.015 266.9
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.016 224.3
C (mp-66) <1 0 0> <0 0 1> 0.027 218.4
SiC (mp-11714) <0 0 1> <1 0 0> 0.027 264.3
CdSe (mp-2691) <1 0 0> <0 0 1> 0.031 194.1
CdTe (mp-406) <1 0 0> <0 0 1> 0.033 218.4
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.034 211.5
C (mp-48) <1 0 1> <1 0 0> 0.036 158.6
SiC (mp-8062) <1 1 1> <1 0 0> 0.041 264.3
InSb (mp-20012) <1 0 0> <0 0 1> 0.048 218.4
LiF (mp-1138) <1 0 0> <0 0 1> 0.051 218.4
Ni (mp-23) <1 1 1> <0 0 1> 0.053 169.9
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.069 224.3
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.071 315.5
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.072 121.3
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.072 211.5
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.072 314.4
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.078 218.4
GaTe (mp-542812) <1 0 0> <1 1 0> 0.081 224.3
C (mp-48) <0 0 1> <0 0 1> 0.081 169.9
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.102 317.2
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.104 218.4
GaN (mp-804) <1 1 1> <0 0 1> 0.111 121.3
SiC (mp-8062) <1 0 0> <0 0 1> 0.130 97.1
InP (mp-20351) <1 0 0> <0 0 1> 0.135 315.5
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.139 158.6
ZnO (mp-2133) <1 0 0> <0 0 1> 0.144 315.5
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.144 194.1
TePb (mp-19717) <1 0 0> <0 0 1> 0.151 218.4
Te2W (mp-22693) <0 1 1> <1 1 1> 0.160 235.8
Si (mp-149) <1 0 0> <0 0 1> 0.179 121.3
AlN (mp-661) <1 1 1> <1 1 0> 0.182 224.3
Ni (mp-23) <1 0 0> <0 0 1> 0.182 24.3
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.191 121.3
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.198 194.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.204 194.1
Ag (mp-124) <1 1 0> <1 0 1> 0.204 290.9
Ga2O3 (mp-886) <1 1 0> <1 0 1> 0.208 290.9
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.213 364.0
Te2W (mp-22693) <0 0 1> <0 0 1> 0.221 218.4
MgO (mp-1265) <1 1 0> <0 0 1> 0.227 364.0
InAs (mp-20305) <1 0 0> <0 0 1> 0.228 194.1
Te2W (mp-22693) <0 1 0> <0 0 1> 0.234 218.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
375 157 124 0 0 22
157 375 124 0 0 -22
124 124 282 0 0 0
0 0 0 67 0 0
0 0 0 0 67 0
22 -22 0 0 0 93
Compliance Tensor Sij (10-12Pa-1)
3.6 -1.2 -1 0 0 -1.1
-1.2 3.6 -1 0 0 1.1
-1 -1 4.4 0 0 0
0 0 0 14.9 0 0
0 0 0 0 14.9 0
-1.1 1.1 0 0 0 11.3
Shear Modulus GV
87 GPa
Bulk Modulus KV
205 GPa
Shear Modulus GR
82 GPa
Bulk Modulus KR
199 GPa
Shear Modulus GVRH
85 GPa
Bulk Modulus KVRH
202 GPa
Elastic Anisotropy
0.35
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CsDy(MoO4)2 (mp-622861) 0.6008 0.000 4
Cr2AgBiO8 (mp-565669) 0.6245 0.008 4
LiCaUF8 (mp-632402) 0.6077 0.025 4
Li2CaHfF8 (mp-16577) 0.5010 0.000 4
CsPr(MoO4)2 (mp-649915) 0.5642 0.000 4
InI2 (mp-29312) 0.7161 0.000 2
TlCl2 (mp-27205) 0.4850 0.000 2
DyWO4 (mp-769941) 0.2321 0.071 3
HfGeO4 (mp-9755) 0.0829 0.000 3
ZrSiO4 (mp-11736) 0.3059 0.080 3
LiAlH4 (mp-976291) 0.2435 0.017 3
LuWO4 (mp-769692) 0.2897 0.074 3
Ca2YAs(WO6)2 (mp-562728) 0.7143 0.000 5
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: O Ge_d Zr_sv
Final Energy/Atom
-7.9993 eV
Corrected Energy
-101.6099 eV
-101.6099 eV = -95.9916 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 29262
Submitted by
User remarks:
  • High pressure experimental phase
  • Zirconium germanate

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)