material

Zn(ReO4)2

ID:

mp-10326

DOI:

10.17188/1186962


Tags: Zinc bis(rhenate(VII))

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
NM
Formation Energy / Atom
-2.113 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
4.78 g/cm3

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

Decomposes To
Stable
Band Gap
4.007 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
P3 [147]
Hall
-P 3
Point Group
3
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 51017 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. 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%)

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]
AlN (mp-661) <0 0 1> <0 0 1> 0.001 263.2
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.001 204.7
TiO2 (mp-390) <1 1 1> <1 1 0> 0.002 270.7
SiO2 (mp-6930) <1 0 0> <1 1 1> 0.002 221.2
Si (mp-149) <1 1 1> <1 0 0> 0.002 156.3
BN (mp-984) <0 0 1> <0 0 1> 0.003 87.7
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.003 156.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.003 263.2
MgO (mp-1265) <1 0 0> <1 1 0> 0.003 270.7
C (mp-48) <0 0 1> <0 0 1> 0.004 204.7
GaN (mp-804) <0 0 1> <0 0 1> 0.005 117.0
AlN (mp-661) <1 0 0> <1 1 1> 0.005 221.2
Te2W (mp-22693) <0 1 1> <1 0 1> 0.006 292.8
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.007 87.7
SiC (mp-11714) <0 0 1> <1 0 0> 0.010 156.3
InP (mp-20351) <1 1 1> <1 0 1> 0.010 244.0
GaP (mp-2490) <1 1 1> <1 0 0> 0.010 156.3
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.010 341.7
SiC (mp-7631) <0 0 1> <1 0 0> 0.011 156.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.012 87.7
SiC (mp-11714) <1 1 0> <1 1 0> 0.012 270.7
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.013 117.0
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.015 234.0
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.015 87.7
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.019 156.3
C (mp-66) <1 1 1> <0 0 1> 0.020 87.7
CdSe (mp-2691) <1 1 0> <1 0 0> 0.021 273.5
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.021 87.7
CdS (mp-672) <1 1 0> <1 0 0> 0.022 195.4
GaN (mp-804) <1 0 0> <1 0 1> 0.022 341.7
GaSb (mp-1156) <1 1 0> <1 0 0> 0.022 273.5
AlN (mp-661) <1 1 0> <1 1 1> 0.023 221.2
SiC (mp-8062) <1 1 0> <1 0 0> 0.023 273.5
CdTe (mp-406) <1 1 0> <1 0 0> 0.025 312.6
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.025 312.6
PbSe (mp-2201) <1 1 0> <1 0 0> 0.025 273.5
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.027 273.5
TePb (mp-19717) <1 1 0> <1 0 0> 0.028 312.6
InSb (mp-20012) <1 1 0> <1 0 0> 0.028 312.6
YAlO3 (mp-3792) <1 1 0> <1 1 1> 0.028 221.2
InAs (mp-20305) <1 1 0> <1 0 0> 0.029 273.5
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.033 117.0
LiF (mp-1138) <1 1 1> <0 0 1> 0.039 29.2
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.039 78.1
TeO2 (mp-2125) <0 0 1> <1 0 1> 0.041 97.6
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.043 244.0
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.043 97.6
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.043 273.5
LiGaO2 (mp-5854) <0 0 1> <1 1 1> 0.046 221.2
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.048 117.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
63 22 6 2 -0 0
22 63 6 -2 0 0
6 6 8 0 0 0
2 -2 0 9 0 0
-0 0 0 0 9 2
0 0 0 0 2 20
Compliance Tensor Sij (10-12Pa-1)
19.1 -6 -9.5 -6 1.3 0
-6 19.1 -9.5 6 -1.3 0
-9.5 -9.5 132.7 0 0 0
-6 6 0 117.3 0 -2.6
1.3 -1.3 0 0 117.3 -11.9
0 0 0 -2.6 -11.9 50.2
Shear Modulus GV
14 GPa
Bulk Modulus KV
23 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
8 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
15 GPa
Elastic Anisotropy
4.52
Poisson's Ratio
0.20

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mn(ReO4)2 (mp-627380) 0.1085 0.000 3
Co(ReO4)2 (mp-31516) 0.0875 0.000 3
Mn(ReO4)2 (mp-31907) 0.1851 0.001 3
Re2NiO8 (mp-32311) 0.0444 0.000 3
Zr(MoO4)2 (mp-510456) 0.1308 0.000 3
ZrP2(HO3)2 (mp-24030) 0.3435 0.000 4
ZnB2(CN)8 (mp-569303) 0.6169 0.434 4
ZrP2(HO3)2 (mp-643013) 0.4438 0.003 4
HgB2(CN)8 (mp-567699) 0.6185 0.511 4
KV2SbO8 (mp-19496) 0.5452 0.000 4
Cr3O8 (mp-782705) 0.7418 0.115 2
Cr3O8 (mp-557959) 0.4861 0.048 2
FeH4S2NO8 (mp-703668) 0.6082 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: Zn Re_pv O
Final Energy/Atom
-7.5779 eV
Corrected Energy
-88.8526 eV
Uncorrected energy = -83.3566 eV Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV Corrected energy = -88.8526 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 51017
Submitted by
User remarks:
  • Zinc bis(rhenate(VII))

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)