material

ReO3

ID:

mp-190

DOI:

10.17188/1193781


Tags: Rhenium(VI) oxide Rhenium(VI) oxide - LP

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
-2.153 eV

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

Energy Above Hull / Atom
0.002 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
ReO3
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
Pm3m [221]
Hall
-P 4 2 3
Point Group
3m
Crystal System
cubic

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]
SiC (mp-8062) <1 1 1> <1 1 1> 0.000 99.7
SiC (mp-8062) <1 1 0> <1 1 0> 0.000 81.4
NaCl (mp-22862) <1 1 0> <1 1 0> 0.001 183.1
NaCl (mp-22862) <1 0 0> <1 0 0> 0.001 129.5
C (mp-66) <1 1 0> <1 1 0> 0.001 162.8
C (mp-66) <1 0 0> <1 0 0> 0.001 115.1
TePb (mp-19717) <1 1 1> <1 1 1> 0.001 74.8
TePb (mp-19717) <1 1 0> <1 1 0> 0.002 61.0
SiC (mp-7631) <1 1 0> <1 1 0> 0.002 81.4
SiC (mp-7631) <0 0 1> <1 1 1> 0.002 24.9
SiC (mp-11714) <0 0 1> <1 1 1> 0.005 24.9
PbS (mp-21276) <1 0 0> <1 0 0> 0.005 71.9
SiC (mp-11714) <1 1 0> <1 1 0> 0.005 162.8
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.011 162.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.017 183.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.020 129.5
InAs (mp-20305) <1 1 0> <1 1 0> 0.021 162.8
SiC (mp-7631) <1 1 1> <1 0 0> 0.025 244.6
C (mp-48) <0 0 1> <1 1 1> 0.026 99.7
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.034 284.9
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.035 223.8
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.042 230.2
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.043 162.8
CdSe (mp-2691) <1 1 0> <1 1 0> 0.044 162.8
Te2Mo (mp-602) <1 1 1> <1 1 0> 0.064 284.9
TiO2 (mp-390) <0 0 1> <1 0 0> 0.067 14.4
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.069 115.1
Al (mp-134) <1 1 0> <1 1 0> 0.073 183.1
MgO (mp-1265) <1 0 0> <1 0 0> 0.078 71.9
GaSb (mp-1156) <1 1 0> <1 1 0> 0.078 162.8
Al (mp-134) <1 0 0> <1 0 0> 0.087 129.5
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.108 259.0
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.111 158.3
WS2 (mp-224) <0 0 1> <1 0 0> 0.111 158.3
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.116 129.5
TiO2 (mp-2657) <0 0 1> <1 1 1> 0.128 174.4
GaSe (mp-1943) <1 0 1> <1 0 0> 0.128 273.4
SiC (mp-11714) <1 0 0> <1 1 0> 0.132 284.9
Ge (mp-32) <1 1 1> <1 1 1> 0.132 174.4
PbSe (mp-2201) <1 1 0> <1 1 0> 0.134 162.8
ZnO (mp-2133) <1 0 1> <1 0 0> 0.135 215.8
Au (mp-81) <1 1 0> <1 1 0> 0.135 223.8
GaSe (mp-1943) <0 0 1> <1 0 0> 0.138 100.7
GaSe (mp-1943) <1 0 0> <1 0 0> 0.138 201.4
SiC (mp-7631) <1 0 0> <1 1 0> 0.139 142.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.160 129.5
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.180 162.8
GaTe (mp-542812) <1 0 -1> <1 1 0> 0.187 305.2
ZnO (mp-2133) <1 1 0> <1 1 0> 0.194 61.0
LaAlO3 (mp-2920) <1 1 1> <1 1 1> 0.197 124.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
619 56 56 0 0 0
56 619 56 0 0 0
56 56 619 0 0 0
0 0 0 68 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 1.6 -0.1 0 0 0
-0.1 -0.1 1.6 0 0 0
0 0 0 14.7 0 0
0 0 0 0 14.7 0
0 0 0 0 0 14.7
Shear Modulus GV
153 GPa
Bulk Modulus KV
243 GPa
Shear Modulus GR
98 GPa
Bulk Modulus KR
243 GPa
Shear Modulus GVRH
126 GPa
Bulk Modulus KVRH
243 GPa
Elastic Anisotropy
2.86
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: Re_pv O
Final Energy/Atom
-8.4390 eV
Corrected Energy
-215.1777 eV
-215.1777 eV = -202.5365 eV (uncorrected energy) - 12.6412 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 647365
  • 105546
  • 77679
  • 647350
  • 647352
  • 16810
Submitted by
User remarks:
  • MP user submission

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)