material

RuO2

ID:

mp-825

DOI:

10.17188/1307989


Tags: Ruthenium oxide Ruthenium oxide (1/2) Ruthenium(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
-1.473 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
6.82 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
P42/mnm [136]
Hall
-P 4n 2n
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.002 150.5
LaF3 (mp-905) <0 0 1> <1 0 0> 0.012 228.2
AlN (mp-661) <1 0 1> <1 0 0> 0.019 71.3
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.020 268.3
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.043 309.6
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.044 256.8
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.053 141.2
GaP (mp-2490) <1 0 0> <1 0 1> 0.062 150.5
ZnO (mp-2133) <1 1 0> <1 0 0> 0.063 271.0
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.066 299.6
Mg (mp-153) <1 1 1> <1 0 1> 0.066 150.5
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.067 285.3
GaN (mp-804) <1 1 0> <1 0 1> 0.068 175.6
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.070 225.8
Si (mp-149) <1 0 0> <1 0 1> 0.079 150.5
C (mp-66) <1 0 0> <0 0 1> 0.080 103.2
LiF (mp-1138) <1 0 0> <0 0 1> 0.083 82.6
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.086 150.5
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.091 301.1
MgO (mp-1265) <1 1 1> <1 0 0> 0.093 285.3
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.104 125.5
GaTe (mp-542812) <0 0 1> <1 0 0> 0.106 228.2
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.107 276.0
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.111 125.5
Mg (mp-153) <1 1 0> <1 0 1> 0.111 175.6
CaF2 (mp-2741) <1 1 0> <1 1 1> 0.112 86.6
Fe2O3 (mp-24972) <1 1 0> <0 0 1> 0.123 123.8
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.124 228.2
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.124 142.6
Al (mp-134) <1 0 0> <0 0 1> 0.128 82.6
Ni (mp-23) <1 1 0> <1 0 1> 0.134 175.6
Te2W (mp-22693) <0 1 0> <1 0 0> 0.134 214.0
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.137 103.2
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.151 175.6
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.156 214.0
TeO2 (mp-2125) <0 1 1> <1 0 1> 0.158 75.3
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.163 309.6
Cu (mp-30) <1 0 0> <0 0 1> 0.166 103.2
GaP (mp-2490) <1 1 0> <1 1 1> 0.166 86.6
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.168 41.3
C (mp-48) <1 0 1> <1 0 0> 0.170 242.5
BN (mp-984) <1 1 1> <0 0 1> 0.183 268.3
LaF3 (mp-905) <1 0 0> <1 0 0> 0.188 214.0
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.192 214.0
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.204 125.5
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.206 214.0
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.219 256.8
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.226 82.6
TiO2 (mp-390) <1 0 0> <1 0 0> 0.228 256.8
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.247 185.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
521 189 189 0 0 0
189 282 236 0 0 0
189 236 282 0 0 0
0 0 0 213 0 0
0 0 0 0 109 0
0 0 0 0 0 109
Compliance Tensor Sij (10-12Pa-1)
2.6 -1 -1 0 0 0
-1 12.1 -9.5 0 0 0
-1 -9.5 12.1 0 0 0
0 0 0 4.7 0 0
0 0 0 0 9.2 0
0 0 0 0 0 9.2
Shear Modulus GV
118 GPa
Bulk Modulus KV
257 GPa
Shear Modulus GR
67 GPa
Bulk Modulus KR
247 GPa
Shear Modulus GVRH
93 GPa
Bulk Modulus KVRH
252 GPa
Elastic Anisotropy
3.76
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: O Ru_pv
Final Energy/Atom
-7.3838 eV
Corrected Energy
-47.1120 eV
-47.1120 eV = -44.3029 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 56007
  • 84618
  • 84619
  • 647377
  • 172178
  • 51159
  • 23961
  • 15071
  • 108861
  • 84575

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)