material

RuO2

ID:

mp-1008785

DOI:

10.17188/1325119


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
-1.280 eV

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

Energy Above Hull / Atom
0.193 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
7.71 g/cm3

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

Decomposes To
RuO2
Band Gap
0.608 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
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]
C (mp-48) <0 0 1> <1 1 1> 0.000 163.5
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.001 212.3
Al (mp-134) <1 0 0> <1 0 0> 0.002 212.3
Cu (mp-30) <1 0 0> <1 0 0> 0.005 118.0
InP (mp-20351) <1 1 0> <1 1 0> 0.007 100.1
GaSe (mp-1943) <0 0 1> <1 1 1> 0.015 163.5
CdS (mp-672) <1 1 0> <1 1 0> 0.022 100.1
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.022 286.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.029 212.3
C (mp-66) <1 1 1> <1 1 1> 0.034 286.0
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.037 163.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.041 300.3
ZnO (mp-2133) <0 0 1> <1 1 1> 0.042 122.6
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.044 300.3
C (mp-66) <1 1 0> <1 1 0> 0.050 200.2
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.052 326.9
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.068 286.0
KCl (mp-23193) <1 1 1> <1 1 1> 0.088 286.0
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.089 283.1
InP (mp-20351) <1 0 0> <1 1 1> 0.114 286.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.116 133.5
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.139 163.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.159 188.7
Al2O3 (mp-1143) <1 0 1> <1 1 1> 0.164 326.9
Mg (mp-153) <1 0 0> <1 0 0> 0.176 283.1
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.189 188.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.197 118.0
Si (mp-149) <1 0 0> <1 0 0> 0.211 118.0
CdS (mp-672) <1 0 1> <1 0 0> 0.213 353.9
AlN (mp-661) <0 0 1> <1 1 1> 0.215 163.5
Ga2O3 (mp-886) <0 1 0> <1 1 1> 0.221 286.0
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.240 283.1
WS2 (mp-224) <1 0 1> <1 1 0> 0.244 233.6
TePb (mp-19717) <1 0 0> <1 0 0> 0.247 212.3
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.250 306.7
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.251 266.9
GaN (mp-804) <1 1 0> <1 1 0> 0.255 266.9
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.261 212.3
BN (mp-984) <0 0 1> <1 0 0> 0.261 188.7
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.269 212.3
Cu (mp-30) <1 1 0> <1 1 0> 0.270 200.2
GaN (mp-804) <1 0 0> <1 0 0> 0.273 283.1
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.274 122.6
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.276 122.6
Au (mp-81) <1 1 1> <1 1 1> 0.278 122.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.279 94.4
Au (mp-81) <1 1 0> <1 1 0> 0.281 100.1
GaN (mp-804) <0 0 1> <1 1 0> 0.298 133.5
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.303 266.9
TiO2 (mp-390) <0 0 1> <1 0 0> 0.324 118.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
573 136 136 0 0 0
136 573 136 0 0 0
136 136 573 0 0 0
0 0 0 165 0 0
0 0 0 0 165 0
0 0 0 0 0 165
Compliance Tensor Sij (10-12Pa-1)
1.9 -0.4 -0.4 0 0 0
-0.4 1.9 -0.4 0 0 0
-0.4 -0.4 1.9 0 0 0
0 0 0 6.1 0 0
0 0 0 0 6.1 0
0 0 0 0 0 6.1
Shear Modulus GV
186 GPa
Bulk Modulus KV
281 GPa
Shear Modulus GR
183 GPa
Bulk Modulus KR
281 GPa
Shear Modulus GVRH
184 GPa
Bulk Modulus KVRH
281 GPa
Elastic Anisotropy
0.10
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Ru_pv O
Final Energy/Atom
-7.1909 eV
Corrected Energy
-22.9772 eV
-22.9772 eV = -21.5726 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
User remarks:
  • new ICSD batch
  • 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)