material

RbMoO3

ID:

mp-975292

DOI:

10.17188/1314759


Material Details

Final Magnetic Moment
0.003 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
-2.037 eV

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

Energy Above Hull / Atom
0.192 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
5.81 g/cm3

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

Decomposes To
MoO2 + Rb2MoO4
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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material

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]
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.001 28.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.001 23.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.001 16.3
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.002 197.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.003 130.1
C (mp-48) <0 0 1> <1 1 1> 0.003 84.5
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.004 253.0
ZnO (mp-2133) <0 0 1> <1 1 1> 0.005 28.2
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.006 197.2
Al (mp-134) <1 1 1> <1 1 1> 0.006 28.2
Si (mp-149) <1 1 0> <1 1 0> 0.006 253.0
Al (mp-134) <1 1 0> <1 1 0> 0.006 23.0
Al (mp-134) <1 0 0> <1 0 0> 0.007 16.3
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.007 211.5
NaCl (mp-22862) <1 1 0> <1 1 0> 0.014 46.0
NaCl (mp-22862) <1 0 0> <1 0 0> 0.015 32.5
Cu (mp-30) <1 0 0> <1 0 0> 0.020 65.1
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.021 207.0
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.022 146.4
KCl (mp-23193) <1 0 0> <1 0 0> 0.027 81.3
TePb (mp-19717) <1 1 0> <1 1 0> 0.029 184.0
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.033 230.0
InAs (mp-20305) <1 1 1> <1 1 1> 0.035 197.2
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.047 197.2
GaSe (mp-1943) <0 0 1> <1 1 1> 0.049 112.7
Ni (mp-23) <1 1 1> <1 1 1> 0.059 84.5
Ni (mp-23) <1 1 0> <1 1 0> 0.060 69.0
MgO (mp-1265) <1 1 0> <1 1 0> 0.078 207.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.080 146.4
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.099 115.0
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.104 299.1
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.111 211.5
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.112 299.1
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.117 169.0
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.119 230.0
Mg (mp-153) <0 0 1> <1 1 1> 0.123 112.7
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.127 276.5
Mg (mp-153) <1 0 1> <1 1 0> 0.129 322.1
CdTe (mp-406) <1 1 0> <1 1 0> 0.134 184.0
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.140 46.0
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.141 253.0
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.144 244.0
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.144 325.3
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.144 46.0
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.149 32.5
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.156 309.1
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.159 65.1
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.160 46.0
InSb (mp-20012) <1 1 0> <1 1 0> 0.161 184.0
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.163 276.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
314 81 81 0 0 0
81 314 81 0 0 0
81 81 314 0 0 0
0 0 0 90 0 0
0 0 0 0 90 0
0 0 0 0 0 90
Compliance Tensor Sij (10-12Pa-1)
3.6 -0.7 -0.7 0 0 0
-0.7 3.6 -0.7 0 0 0
-0.7 -0.7 3.6 0 0 0
0 0 0 11.1 0 0
0 0 0 0 11.1 0
0 0 0 0 0 11.1
Shear Modulus GV
101 GPa
Bulk Modulus KV
159 GPa
Shear Modulus GR
99 GPa
Bulk Modulus KR
159 GPa
Shear Modulus GVRH
100 GPa
Bulk Modulus KVRH
159 GPa
Elastic Anisotropy
0.08
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba2ScSbO6 (mp-20709) 0.0000 2.196 4
Sr2GaSbO6 (mp-6065) 0.0003 0.039 4
YbBa2SbO6 (mp-14223) 0.0000 1.748 4
Ba2YSbO6 (mp-14226) 0.0000 2.084 4
Cs2LiYCl6 (mp-567652) 0.0001 0.000 4
Ge2O3 (mp-982048) 0.0000 0.382 2
Ca3Sb2 (mp-1013546) 0.0000 0.379 2
Ba3N2 (mp-1013528) 0.0000 0.679 2
Sr3Bi2 (mp-1013587) 0.0000 0.372 2
Ba3As2 (mp-1013560) 0.0000 0.412 2
SrHgO3 (mp-971975) 0.0000 0.269 3
ZrOsO3 (mp-972296) 0.0000 1.460 3
UAlO3 (mp-972367) 0.0000 0.191 3
ScCuO3 (mp-973068) 0.0000 0.566 3
SmSiO3 (mp-978506) 0.0000 0.646 3
SrLaNbZnO6 (mp-41918) 0.0385 0.126 5
BaLaMgBiO6 (mp-41414) 0.0288 0.095 5
BaCaLaBiO6 (mp-39886) 0.0711 0.154 5
BaLaTaZnO6 (mp-42054) 0.0630 0.111 5
BaLaMgTaO6 (mp-40251) 0.0443 0.080 5
Ba3LaZnReWO12 (mp-705508) 0.6831 0.059 6
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+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Mo: 4.38 eV
Pseudopotentials
VASP PAW: Rb_sv Mo_pv O
Final Energy/Atom
-6.2095 eV
Corrected Energy
-36.6855 eV
-36.6855 eV = -31.0476 eV (uncorrected energy) - 3.5310 eV (MP Advanced Correction) - 2.1069 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)