material

LiBi3O5
ID:

mp-768997
DOI:

10.17188/1298598

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
-1.662 eV

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

Energy Above Hull / Atom
0.079 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
9.02 g/cm3

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

Decomposes To
LiBiO2 + Bi2O3
Band Gap
1.909 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic
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.

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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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
LaAlO3 (mp-2920) <0 0 1> <0 1 1> 250.3
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 206.8
LaAlO3 (mp-2920) <1 1 1> <0 1 1> 250.3
AlN (mp-661) <1 0 0> <0 0 1> 206.8
AlN (mp-661) <1 1 0> <0 1 0> 327.3
CeO2 (mp-20194) <1 0 0> <0 1 0> 327.3
GaAs (mp-2534) <1 0 0> <0 1 1> 166.8
BaF2 (mp-1029) <1 0 0> <0 0 1> 206.8
BaF2 (mp-1029) <1 1 0> <0 1 1> 166.8
GaN (mp-804) <0 0 1> <0 1 1> 250.3
GaN (mp-804) <1 0 1> <0 0 1> 155.1
CdS (mp-672) <1 0 0> <0 1 0> 261.9
LiF (mp-1138) <1 1 0> <0 0 1> 310.2
SiO2 (mp-6930) <1 0 0> <0 1 0> 327.3
SiO2 (mp-6930) <1 1 0> <0 1 0> 327.3
KCl (mp-23193) <1 0 0> <0 1 1> 83.4
Te2W (mp-22693) <0 0 1> <0 0 1> 155.1
Te2W (mp-22693) <1 0 0> <0 1 0> 196.4
Te2W (mp-22693) <1 0 1> <0 0 1> 103.4
YVO4 (mp-19133) <0 0 1> <1 1 0> 104.6
DyScO3 (mp-31120) <0 1 0> <0 0 1> 258.5
DyScO3 (mp-31120) <1 1 0> <1 0 1> 193.1
YVO4 (mp-19133) <1 0 0> <0 1 0> 327.3
YVO4 (mp-19133) <1 1 0> <0 1 0> 65.5
TePb (mp-19717) <1 0 0> <0 1 1> 83.4
ZnSe (mp-1190) <1 0 0> <0 1 1> 166.8
KTaO3 (mp-3614) <1 0 0> <1 0 1> 96.6
KTaO3 (mp-3614) <1 1 0> <1 1 0> 209.2
Ag (mp-124) <1 1 1> <1 0 0> 244.7
GaSe (mp-1943) <0 0 1> <0 1 1> 250.3
BN (mp-984) <1 0 1> <0 0 1> 258.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 310.2
Al (mp-134) <1 0 0> <1 0 1> 96.6
Al (mp-134) <1 1 0> <1 1 0> 209.2
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 196.4
LiGaO2 (mp-5854) <0 1 0> <0 1 0> 65.5
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 206.8
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 103.4
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 258.5
LiGaO2 (mp-5854) <1 1 0> <0 1 0> 196.4
CdTe (mp-406) <1 0 0> <0 1 0> 130.9
CdTe (mp-406) <1 1 0> <0 1 1> 250.3
TeO2 (mp-2125) <1 1 0> <1 0 1> 96.6
Fe3O4 (mp-19306) <1 0 0> <1 0 1> 289.7
MgO (mp-1265) <1 0 0> <1 0 1> 289.7
MgO (mp-1265) <1 1 1> <1 0 0> 244.7
TiO2 (mp-2657) <0 0 1> <0 0 1> 258.5
TiO2 (mp-2657) <1 0 0> <0 1 0> 261.9
TiO2 (mp-2657) <1 1 0> <0 0 1> 155.1
C (mp-66) <1 0 0> <0 1 1> 166.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

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Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr2Y2W2O7 (mvc-552) 0.6621 0.496 4
Bi4O5 (mp-684589) 0.6010 0.160 2
ZnWO2 (mvc-2884) 0.6444 0.601 3
ZnCuO2 (mvc-130) 0.6389 0.187 3
TiTl2O3 (mp-17986) 0.6161 0.000 3
Na2Sb4O7 (mp-30972) 0.5852 0.000 3
Na2Bi4O7 (mp-780246) 0.5989 0.010 3
Sr2YAlW2O7 (mvc-356) 0.7364 0.477 5
Si (mp-644693) 0.6451 0.414 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Li_sv Bi O
Final Energy/Atom
-5.5249 eV
Corrected Energy
-212.9432 eV
-212.9432 eV = -198.8974 eV (uncorrected energy) - 14.0458 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)