material

ReO3
ID:

mp-20741
DOI:

10.17188/1195906

Tags: High pressure experimental phase Rhenium(VI) 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
NM
Formation Energy / Atom
-2.145 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
Im3 [204]
Hall
-I 2 2 3
Point Group
m3
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 55462 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

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]
SiC (mp-7631) <0 0 1> <1 1 1> 0.000 99.5
TePb (mp-19717) <1 1 1> <1 1 1> 0.000 298.6
TePb (mp-19717) <1 1 0> <1 1 0> 0.000 243.8
C (mp-66) <1 1 0> <1 1 0> 0.000 162.6
C (mp-66) <1 0 0> <1 0 0> 0.000 114.9
SiC (mp-11714) <0 0 1> <1 1 1> 0.000 99.5
SiC (mp-8062) <1 1 1> <1 1 1> 0.002 99.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.002 81.3
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.003 162.6
InAs (mp-20305) <1 1 0> <1 1 0> 0.009 162.6
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.014 287.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.015 287.4
PbS (mp-21276) <1 0 0> <1 0 0> 0.016 287.4
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.026 229.9
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.026 298.6
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.027 298.6
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.027 298.6
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.047 114.9
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.048 287.4
CdSe (mp-2691) <1 1 0> <1 1 0> 0.066 162.6
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.078 99.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.097 57.5
GaSb (mp-1156) <1 1 0> <1 1 0> 0.107 162.6
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.139 162.6
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.165 114.9
ZnO (mp-2133) <1 1 0> <1 1 0> 0.171 243.8
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.171 229.9
PbSe (mp-2201) <1 1 0> <1 1 0> 0.172 162.6
InP (mp-20351) <1 0 0> <1 0 0> 0.209 287.4
Cu (mp-30) <1 1 1> <1 1 1> 0.215 298.6
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.240 287.4
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.247 298.6
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.252 243.8
LiF (mp-1138) <1 0 0> <1 0 0> 0.259 287.4
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.263 287.4
NaCl (mp-22862) <1 0 0> <1 0 0> 0.303 287.4
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.308 172.4
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.338 172.4
Au (mp-81) <1 0 0> <1 0 0> 0.363 229.9
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.397 162.6
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.406 99.5
CdTe (mp-406) <1 1 1> <1 1 1> 0.425 298.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.446 287.4
CdTe (mp-406) <1 1 0> <1 1 0> 0.454 243.8
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.464 287.4
InSb (mp-20012) <1 1 1> <1 1 1> 0.483 298.6
InSb (mp-20012) <1 1 0> <1 1 0> 0.515 243.8
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.525 287.4
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.527 243.8
ZnO (mp-2133) <1 0 0> <1 0 0> 0.548 172.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
612 54 54 0 0 0
54 612 54 0 0 0
54 54 612 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)
1.7 -0.1 -0.1 0 0 0
-0.1 1.7 -0.1 0 0 0
-0.1 -0.1 1.7 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
152 GPa
Bulk Modulus KV
240 GPa
Shear Modulus GR
97 GPa
Bulk Modulus KR
240 GPa
Shear Modulus GVRH
125 GPa
Bulk Modulus KVRH
240 GPa
Elastic Anisotropy
2.82
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MgZrF6 (mp-1025460) 0.1398 0.000 3
ZrZnF6 (mp-1025509) 0.1433 0.000 3
ZrTiF6 (mp-16548) 0.1405 0.019 3
TaO2F (mp-33997) 0.1330 0.086 3
HfTiF6 (mp-37737) 0.1400 0.180 3
CoAg3(CN)6 (mp-6573) 0.6298 0.236 4
ErCo(CN)6 (mp-6185) 0.7196 0.034 4
CdPd(CN)6 (mp-606650) 0.5804 0.368 4
FeAg3(CN)6 (mp-568663) 0.6447 0.307 4
TiF3 (mp-555601) 0.1418 0.000 2
TiF3 (mp-246) 0.1190 0.000 2
TaO3 (mp-1001011) 0.0441 0.147 2
ScF3 (mp-1078300) 0.0892 0.000 2
ReO3 (mp-190) 0.0769 0.000 2
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: Re_pv O
Final Energy/Atom
-8.4401 eV
Corrected Energy
-143.2860 eV
Uncorrected energy = -135.0420 eV Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV Corrected energy = -143.2860 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 105545
  • 647357
  • 77678
  • 55473
  • 55467
  • 55472
  • 55463
  • 201875
  • 55462
  • 77721
  • 55465
  • 105544
  • 55466
  • 55470
  • 55464
  • 55469
  • 55468
  • 55471
Submitted by
User remarks:
  • Rhenium(VI) oxide - HP
  • High pressure experimental phase

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)