material

Zr3GeO8

ID:

mp-27888

DOI:

10.17188/1202050


Tags: High pressure experimental phase Trizirconium germanium oxide

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
-3.404 eV

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

Energy Above Hull / Atom
0.004 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
5.76 g/cm3

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

Decomposes To
ZrGeO4 + ZrO2
Band Gap
3.897 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
I42m [121]
Hall
I 4 2
Point Group
42m
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]
KP(HO2)2 (mp-23959) <1 0 0> <1 1 0> 0.007 228.9
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.012 128.7
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.020 128.7
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.023 128.7
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.030 308.9
WS2 (mp-224) <1 0 1> <0 0 1> 0.031 231.7
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.041 305.2
NaCl (mp-22862) <1 0 0> <0 0 1> 0.042 128.7
CaCO3 (mp-3953) <1 0 1> <1 0 1> 0.046 179.3
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.047 152.6
KCl (mp-23193) <1 0 0> <0 0 1> 0.047 206.0
C (mp-66) <1 0 0> <0 0 1> 0.051 25.7
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.061 323.7
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.061 228.9
SiC (mp-7631) <1 1 0> <1 0 0> 0.064 161.9
C (mp-66) <1 1 0> <1 0 0> 0.070 54.0
Mg (mp-153) <1 0 1> <0 0 1> 0.076 283.2
KP(HO2)2 (mp-23959) <0 0 1> <1 1 0> 0.085 76.3
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.091 128.7
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 0 0> 0.096 161.9
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 1 0> 0.096 228.9
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.098 228.9
BN (mp-984) <1 0 1> <1 0 0> 0.103 161.9
Cu (mp-30) <1 1 1> <1 0 1> 0.103 179.3
C (mp-66) <1 1 1> <1 0 1> 0.120 179.3
GaN (mp-804) <1 0 1> <0 0 1> 0.127 283.2
KP(HO2)2 (mp-23959) <0 1 0> <1 1 0> 0.133 76.3
AlN (mp-661) <1 1 1> <1 1 0> 0.139 228.9
CaCO3 (mp-3953) <0 0 1> <1 0 1> 0.142 179.3
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.146 161.9
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.147 161.9
Mg (mp-153) <1 0 0> <1 0 0> 0.149 269.8
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.150 128.7
TiO2 (mp-390) <0 0 1> <0 0 1> 0.157 128.7
BN (mp-984) <1 0 0> <0 0 1> 0.162 77.2
LaF3 (mp-905) <1 0 0> <1 1 1> 0.166 161.1
Al (mp-134) <1 0 0> <0 0 1> 0.181 128.7
BN (mp-984) <0 0 1> <0 0 1> 0.182 283.2
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.182 179.3
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.192 206.0
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.206 51.5
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.211 128.7
Fe2O3 (mp-24972) <1 0 1> <1 0 1> 0.212 298.9
Ni (mp-23) <1 0 0> <0 0 1> 0.236 206.0
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.242 215.8
Cu (mp-30) <1 0 0> <0 0 1> 0.243 25.7
MgO (mp-1265) <1 0 0> <0 0 1> 0.258 231.7
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.267 231.7
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.277 128.7
LiF (mp-1138) <1 1 0> <1 0 0> 0.283 215.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
351 179 108 0 0 0
179 351 108 0 0 0
108 108 297 0 0 0
0 0 0 24 0 0
0 0 0 0 24 0
0 0 0 0 0 86
Compliance Tensor Sij (10-12Pa-1)
4 -1.8 -0.8 0 0 0
-1.8 4 -0.8 0 0 0
-0.8 -0.8 3.9 0 0 0
0 0 0 41.5 0 0
0 0 0 0 41.5 0
0 0 0 0 0 11.6
Shear Modulus GV
67 GPa
Bulk Modulus KV
199 GPa
Shear Modulus GR
43 GPa
Bulk Modulus KR
194 GPa
Shear Modulus GVRH
55 GPa
Bulk Modulus KVRH
196 GPa
Elastic Anisotropy
2.76
Poisson's Ratio
0.37

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 -0.00000 0.00002 -0.07890 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.07890 0.00000
0.00000 0.00000 -0.00000 0.00000 0.00002 -0.07890
Piezoelectric Modulus ‖eijmax
0.07891 C/m2
Crystallographic Direction vmax
-0.00001
-1.00000
-0.00002

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.39 -0.00 -0.00
-0.00 5.39 -0.00
-0.00 -0.00 5.15
Dielectric Tensor εij (total)
27.72 -0.00 -0.00
-0.00 27.72 -0.00
-0.00 -0.00 20.82
Polycrystalline dielectric constant εpoly
(electronic contribution)
1.77
Polycrystalline dielectric constant εpoly
(total)
1.77
Refractive Index n
1.33
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Nd2Tl(MoO4)4 (mp-634591) 0.6633 0.065 4
CsDy(MoO4)2 (mp-622861) 0.6515 0.000 4
Yb2Ba(MoO4)4 (mp-704669) 0.6579 0.000 4
LiCaUF8 (mp-632402) 0.6258 0.025 4
BaNd2(MoO4)4 (mp-622521) 0.5988 0.005 4
TlCl2 (mp-27205) 0.6404 0.000 2
SrZnCl4 (mp-23034) 0.5423 0.013 3
KTlCl4 (mp-27385) 0.5749 0.000 3
LiAlH4 (mp-976291) 0.5526 0.017 3
UGeO4 (mp-7567) 0.5672 0.090 3
LuWO4 (mp-769692) 0.5062 0.074 3
Ca2YAs(WO6)2 (mp-562728) 0.5851 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
-8.7481 eV
Corrected Energy
-110.5951 eV
-110.5951 eV = -104.9767 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 29263
Submitted by
User remarks:
  • High pressure experimental phase
  • Trizirconium germanium oxide

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)