material

ReO2

ID:

mp-7228

DOI:

10.17188/1287512


Tags: Rhenium(IV) 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
Unknown
Formation Energy / Atom
-1.913 eV

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

Energy Above Hull / Atom
0.003 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
11.24 g/cm3

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

Decomposes To
ReO3 + Re
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
Pbcn [60]
Hall
-P 2n 2ab
Point Group
mmm
Crystal System
orthorhombic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Si (mp-149) <1 0 0> <1 0 1> 0.001 179.4
SiC (mp-8062) <1 0 0> <1 0 1> 0.006 287.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.006 115.1
Al (mp-134) <1 1 0> <1 1 0> 0.006 115.1
CdS (mp-672) <1 0 1> <1 0 1> 0.009 358.8
PbS (mp-21276) <1 1 0> <0 0 1> 0.011 203.6
TiO2 (mp-390) <1 0 0> <1 0 0> 0.020 111.4
Ga2O3 (mp-886) <1 0 1> <0 1 1> 0.021 139.0
PbS (mp-21276) <1 1 1> <1 0 0> 0.048 250.7
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.048 167.1
ZnO (mp-2133) <0 0 1> <0 1 0> 0.051 132.0
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.056 139.3
DyScO3 (mp-31120) <1 1 1> <0 1 0> 0.058 211.1
TiO2 (mp-390) <1 1 1> <0 0 1> 0.067 271.5
GaN (mp-804) <1 0 0> <0 1 0> 0.068 237.5
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.073 115.1
LiAlO2 (mp-3427) <1 1 1> <1 0 1> 0.078 107.6
Cu (mp-30) <1 1 0> <0 1 0> 0.078 184.7
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.086 55.7
LiGaO2 (mp-5854) <1 1 1> <1 1 1> 0.087 222.7
GaAs (mp-2534) <1 1 0> <1 0 0> 0.097 139.3
TbScO3 (mp-31119) <1 1 1> <0 1 0> 0.107 211.1
C (mp-48) <1 0 1> <0 0 1> 0.108 158.4
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.111 55.7
C (mp-48) <0 0 1> <1 0 0> 0.116 83.6
ZnSe (mp-1190) <1 0 0> <0 1 0> 0.117 132.0
TePb (mp-19717) <1 1 0> <0 0 1> 0.119 181.0
GaAs (mp-2534) <1 0 0> <0 1 0> 0.121 132.0
SiC (mp-11714) <1 1 0> <0 0 1> 0.129 271.5
YAlO3 (mp-3792) <1 0 0> <0 1 1> 0.134 243.3
CdWO4 (mp-19387) <1 0 1> <0 1 0> 0.136 132.0
Fe3O4 (mp-19306) <1 1 0> <0 0 1> 0.137 203.6
TeO2 (mp-2125) <1 0 1> <1 1 0> 0.151 76.7
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.156 195.0
TePb (mp-19717) <1 1 1> <0 0 1> 0.158 226.2
Mg (mp-153) <1 1 1> <1 0 1> 0.159 179.4
Ge (mp-32) <1 0 0> <0 1 0> 0.161 132.0
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.162 271.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.163 226.2
AlN (mp-661) <0 0 1> <1 0 0> 0.170 111.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.173 226.2
GaN (mp-804) <1 0 1> <0 1 1> 0.179 173.8
LaF3 (mp-905) <1 0 0> <1 0 1> 0.179 107.6
CaCO3 (mp-3953) <0 0 1> <1 0 1> 0.189 287.1
C (mp-66) <1 1 1> <1 0 1> 0.191 287.1
Ni (mp-23) <1 0 0> <1 0 0> 0.196 195.0
NaCl (mp-22862) <1 1 0> <1 0 0> 0.196 139.3
MoSe2 (mp-1634) <1 1 0> <0 1 0> 0.196 263.9
Ge (mp-32) <1 1 0> <1 0 0> 0.197 139.3
GaP (mp-2490) <1 0 0> <1 0 1> 0.206 179.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
367 255 184 0 0 0
255 445 160 0 0 0
184 160 484 0 0 0
0 0 0 141 0 0
0 0 0 0 200 0
0 0 0 0 0 247
Compliance Tensor Sij (10-12Pa-1)
5 -2.5 -1.1 0 0 0
-2.5 3.8 -0.3 0 0 0
-1.1 -0.3 2.6 0 0 0
0 0 0 7.1 0 0
0 0 0 0 5 0
0 0 0 0 0 4.1
Shear Modulus GV
164 GPa
Bulk Modulus KV
277 GPa
Shear Modulus GR
137 GPa
Bulk Modulus KR
276 GPa
Shear Modulus GVRH
151 GPa
Bulk Modulus KVRH
277 GPa
Elastic Anisotropy
0.98
Poisson's Ratio
0.27

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
Final Energy/Atom
-8.8828 eV
Corrected Energy
-112.2116 eV
-112.2116 eV = -106.5933 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 24060

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)