material

BaRuO3

ID:

mp-5773

DOI:

10.17188/1276609


Tags: High pressure experimental phase Barium ruthenate(IV) Barium ruthenium oxide

Material Details

Final Magnetic Moment
-0.001 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
-2.200 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
6.63 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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]
GaSe (mp-1943) <0 0 1> <0 0 1> 0.000 88.4
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.000 88.4
C (mp-66) <1 1 1> <0 0 1> 0.002 88.4
C (mp-48) <0 0 1> <0 0 1> 0.004 206.2
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.011 206.2
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.013 206.2
Si (mp-149) <1 1 1> <0 0 1> 0.014 206.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.015 206.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.019 206.2
BN (mp-984) <1 0 1> <0 0 1> 0.024 324.0
AlN (mp-661) <0 0 1> <0 0 1> 0.039 265.1
BN (mp-984) <0 0 1> <0 0 1> 0.053 88.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.056 265.1
C (mp-66) <1 0 0> <0 0 1> 0.058 206.2
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.062 127.9
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.062 206.2
GaN (mp-804) <0 0 1> <0 0 1> 0.069 117.8
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.077 88.4
LiF (mp-1138) <1 1 0> <0 0 1> 0.089 117.8
WSe2 (mp-1821) <1 1 0> <1 0 1> 0.091 262.4
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.092 255.7
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.093 117.8
Ge (mp-32) <1 1 0> <0 0 1> 0.093 235.6
MgO (mp-1265) <1 0 0> <0 0 1> 0.093 324.0
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.098 88.4
Cu (mp-30) <1 1 0> <0 0 1> 0.104 147.3
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.112 127.9
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.112 235.6
Ge (mp-32) <1 0 0> <0 0 1> 0.115 235.6
GaAs (mp-2534) <1 1 0> <0 0 1> 0.117 235.6
AlN (mp-661) <1 1 0> <0 0 1> 0.117 324.0
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.134 235.6
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.142 235.6
Cu (mp-30) <1 0 0> <0 0 1> 0.144 206.2
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.153 265.1
Ag (mp-124) <1 1 1> <0 0 1> 0.172 29.5
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.180 117.8
GaAs (mp-2534) <1 0 0> <0 0 1> 0.186 235.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.187 117.8
GaP (mp-2490) <1 1 1> <0 0 1> 0.190 206.2
BN (mp-984) <1 1 0> <0 0 1> 0.191 265.1
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.198 265.1
LiF (mp-1138) <1 1 1> <0 0 1> 0.198 29.5
CdS (mp-672) <1 1 0> <0 0 1> 0.199 353.4
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.216 127.9
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.216 127.9
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.239 235.6
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.247 235.6
C (mp-66) <1 1 0> <0 0 1> 0.259 147.3
Mg (mp-153) <1 1 0> <1 0 0> 0.262 255.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
166 70 64 1 0 0
70 166 64 -1 -0 0
64 64 222 0 -0 0
1 -1 0 26 0 -0
0 -0 -0 0 26 1
0 0 0 -0 1 48
Compliance Tensor Sij (10-12Pa-1)
7.7 -2.7 -1.4 -0.4 0 0
-2.7 7.7 -1.4 0.4 0 0
-1.4 -1.4 5.3 0 0 0
-0.4 0.4 0 38.8 0 0
0 0 0 0 38.8 -0.7
0 0 0 0 -0.7 21
Shear Modulus GV
44 GPa
Bulk Modulus KV
106 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
104 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
105 GPa
Elastic Anisotropy
0.84
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CsMnCl3 (mp-23336) 0.0596 0.000 3
SrMnO3 (mp-19001) 0.2226 0.008 3
RbMgCl3 (mp-27208) 0.1573 0.000 3
BaRuO3 (mp-3597) 0.1481 0.007 3
BaMnO3 (mp-565592) 0.2292 0.007 3
Ba3NiIr2O9 (mp-608266) 0.3453 0.000 4
Cs2LiInCl6 (mp-571527) 0.3234 0.000 4
CsRb(MnCl3)2 (mp-568508) 0.1502 0.000 4
Ba2VFeO6 (mp-1096783) 0.3714 0.124 4
Ba3ZnIr2O9 (mp-542939) 0.3515 0.000 4
Mn4N (mp-637576) 0.6428 1.986 2
Fe2O3 (mp-1068212) 0.6512 0.838 2
Nd2O3 (mp-33029) 0.6577 0.930 2
La2O3 (mp-33032) 0.6577 0.900 2
Fe4P (mp-20885) 0.6568 0.697 2
K2Ba6Yb3Bi5O24 (mp-684786) 0.5601 0.013 5
Na3Ca7Ti7Nb3O30 (mp-695506) 0.5734 0.065 5
Sr2Ca2Fe(CoO4)3 (mp-1099605) 0.5595 0.071 5
Ba3Sr5Co2(CuO4)6 (mp-1076137) 0.5469 0.050 5
Ba2Sr2Co(CuO4)3 (mp-1099763) 0.5479 0.065 5
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: O Ru_pv Ba_sv
Final Energy/Atom
-6.9798 eV
Corrected Energy
-111.0174 eV
-111.0174 eV = -104.6968 eV (uncorrected energy) - 6.3206 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 172175
  • 150205
  • 110770
  • 51293
  • 91075
  • 10253
Submitted by
User remarks:
  • High pressure experimental phase
  • Barium ruthenium oxide

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)