material

Rb2Bi2O5

ID:

mp-975106

DOI:

10.17188/1314718


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
NM
Formation Energy / Atom
-1.562 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
6.43 g/cm3

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

Decomposes To
RbBiO3 + RbBiO2
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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Band Structure and Density of States

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

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]
InAs (mp-20305) <1 0 0> <0 0 1> 0.002 38.1
Te2Mo (mp-602) <1 1 1> <0 0 1> 0.003 95.4
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.004 152.6
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.005 38.1
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.006 152.6
CsI (mp-614603) <1 0 0> <0 0 1> 0.009 248.0
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.013 248.0
BN (mp-984) <0 0 1> <1 0 1> 0.015 43.9
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.018 248.0
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.020 158.3
SiC (mp-8062) <1 0 0> <0 0 1> 0.021 19.1
WSe2 (mp-1821) <1 0 1> <1 0 1> 0.028 307.5
GaP (mp-2490) <1 0 0> <0 0 1> 0.029 152.6
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.033 209.8
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.035 248.0
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.038 152.6
CdS (mp-672) <1 1 1> <1 0 1> 0.041 263.6
SiC (mp-8062) <1 1 1> <1 1 1> 0.044 295.6
LiF (mp-1138) <1 1 1> <1 0 0> 0.052 316.6
Mg (mp-153) <1 1 1> <0 0 1> 0.061 152.6
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.062 356.2
Cu (mp-30) <1 0 0> <0 0 1> 0.062 171.7
AlN (mp-661) <1 1 0> <1 0 1> 0.065 219.7
SiC (mp-11714) <1 0 0> <1 0 1> 0.066 219.7
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.067 237.5
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.076 219.7
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.077 237.5
SiC (mp-11714) <1 0 1> <0 0 1> 0.078 228.9
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.079 219.7
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 0.084 286.1
GaN (mp-804) <1 1 1> <0 0 1> 0.085 152.6
GaTe (mp-542812) <0 0 1> <1 1 0> 0.086 223.9
GaSe (mp-1943) <1 0 1> <1 1 0> 0.088 279.8
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.090 279.8
CdSe (mp-2691) <1 0 0> <0 0 1> 0.094 38.1
MoSe2 (mp-1634) <1 0 0> <1 0 1> 0.114 307.5
Au (mp-81) <1 1 0> <1 0 1> 0.115 219.7
Mg (mp-153) <1 0 0> <0 0 1> 0.117 248.0
Ag (mp-124) <1 1 0> <1 0 1> 0.123 219.7
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.125 248.0
GaSb (mp-1156) <1 0 0> <0 0 1> 0.129 38.1
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.130 324.3
Al (mp-134) <1 1 1> <1 0 0> 0.134 316.6
ZnO (mp-2133) <1 0 0> <0 0 1> 0.135 190.7
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.137 152.6
ZnO (mp-2133) <1 1 0> <1 0 0> 0.138 277.0
BaF2 (mp-1029) <1 1 1> <1 0 0> 0.143 277.0
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.145 158.3
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.146 219.7
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.149 158.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
170 55 25 0 0 0
55 170 25 0 0 0
25 25 61 0 0 0
0 0 0 23 0 0
0 0 0 0 23 0
0 0 0 0 0 47
Compliance Tensor Sij (10-12Pa-1)
6.8 -1.9 -2 0 0 0
-1.9 6.8 -2 0 0 0
-2 -2 18.2 0 0 0
0 0 0 42.6 0 0
0 0 0 0 42.6 0
0 0 0 0 0 21.2
Shear Modulus GV
39 GPa
Bulk Modulus KV
68 GPa
Shear Modulus GR
32 GPa
Bulk Modulus KR
50 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
59 GPa
Elastic Anisotropy
1.39
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba2Ga2O5 (mp-862682) 0.1274 0.176 3
Ba2Sc2O5 (mp-863021) 0.2523 0.027 3
Eu2Al2O5 (mp-861959) 0.1710 0.081 3
Rb2Pu2O5 (mp-862724) 0.1269 0.022 3
K2Pu2O5 (mp-862794) 0.2366 0.000 3
BaEuFe2O5 (mp-656144) 0.5514 0.000 4
BaEuFe2O5 (mp-639347) 0.6567 0.008 4
BaNdFe2O5 (mp-638374) 0.6437 0.013 4
BaErMn2O5 (mp-1084801) 0.7035 0.347 4
BaNdCo2O5 (mp-24853) 0.6947 0.054 4
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: Rb_sv Bi O
Final Energy/Atom
-5.0034 eV
Corrected Energy
-48.5417 eV
-48.5417 eV = -45.0302 eV (uncorrected energy) - 3.5114 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)