material

ReO3

ID:

mp-547271

DOI:

10.17188/1267272


Tags: Rhenium(VI) oxide - HP

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
-2.155 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
7.13 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
P4/mbm [127]
Hall
-P 4 2ab
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 ↑ ↓

  • 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]
C (mp-66) <1 0 0> <0 0 1> 0.000 115.0
SiC (mp-8062) <1 1 0> <1 1 1> 0.000 81.4
C (mp-66) <1 1 0> <1 1 1> 0.000 162.7
SiC (mp-7631) <1 1 0> <1 0 0> 0.001 81.4
NaCl (mp-22862) <1 1 0> <1 0 0> 0.001 183.1
TePb (mp-19717) <1 1 0> <1 0 0> 0.002 61.0
NaCl (mp-22862) <1 0 0> <0 0 1> 0.003 258.8
ZnTe (mp-2176) <1 1 0> <1 1 1> 0.008 162.7
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.009 143.8
PbS (mp-21276) <1 0 0> <0 0 1> 0.010 143.8
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.011 176.1
InAs (mp-20305) <1 1 0> <1 1 1> 0.016 162.7
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.017 183.1
Te2Mo (mp-602) <1 1 0> <1 1 1> 0.028 284.8
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.032 230.0
CdSe (mp-2691) <1 1 0> <1 1 1> 0.050 162.7
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.055 115.0
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.058 143.9
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.069 284.8
Al (mp-134) <1 1 0> <1 0 0> 0.072 183.1
TiO2 (mp-390) <0 0 1> <0 0 1> 0.082 28.8
GaSb (mp-1156) <1 1 0> <1 1 1> 0.086 162.7
MgO (mp-1265) <1 0 0> <0 0 1> 0.093 143.8
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.096 258.8
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.097 176.1
C (mp-48) <0 0 1> <1 0 0> 0.122 142.4
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.126 258.8
SiC (mp-11714) <1 0 0> <1 0 0> 0.127 284.8
Au (mp-81) <1 1 0> <1 0 0> 0.133 223.8
GaSe (mp-1943) <1 0 0> <1 1 0> 0.134 201.4
SiC (mp-7631) <1 0 0> <1 0 0> 0.134 142.4
InSb (mp-20012) <1 1 1> <1 0 0> 0.142 305.2
CdTe (mp-406) <1 1 1> <1 0 0> 0.143 305.2
PbSe (mp-2201) <1 1 0> <1 1 1> 0.145 162.7
InSb (mp-20012) <1 0 0> <1 0 1> 0.147 176.1
CdTe (mp-406) <1 0 0> <1 0 1> 0.154 176.1
ZnO (mp-2133) <1 0 0> <1 0 1> 0.158 35.2
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 1> 0.163 162.7
ZnO (mp-2133) <1 1 0> <1 0 0> 0.178 61.0
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.186 115.0
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.192 230.0
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 0.200 305.2
LaAlO3 (mp-2920) <1 1 0> <1 0 0> 0.201 122.1
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.203 305.2
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 0.222 70.5
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.222 183.1
SiC (mp-11714) <1 0 1> <1 0 0> 0.224 162.8
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.225 317.0
InP (mp-20351) <1 0 0> <0 0 1> 0.233 143.8
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.237 143.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
614 51 51 0 0 0
51 397 267 0 0 0
51 267 397 0 0 0
0 0 0 281 0 0
0 0 0 0 68 0
0 0 0 0 0 68
Compliance Tensor Sij (10-12Pa-1)
1.6 -0.1 -0.1 0 0 0
-0.1 4.6 -3.1 0 0 0
-0.1 -3.1 4.6 0 0 0
0 0 0 3.6 0 0
0 0 0 0 14.7 0
0 0 0 0 0 14.7
Shear Modulus GV
153 GPa
Bulk Modulus KV
238 GPa
Shear Modulus GR
96 GPa
Bulk Modulus KR
238 GPa
Shear Modulus GVRH
124 GPa
Bulk Modulus KVRH
238 GPa
Elastic Anisotropy
2.93
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: O Re_pv O
Final Energy/Atom
-8.4406 eV
Corrected Energy
-71.7384 eV
-71.7384 eV = -67.5246 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 77680

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)