material

Ag2BiO3

ID:

mp-23558

DOI:

10.17188/1199591


Tags: Disilver bismuth(III,V) trioxide

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
-0.935 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
8.22 g/cm3

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

Decomposes To
Stable
Band Gap
0.384 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
Pnn2 [34]
Hall
P 2 2n
Point Group
mm2
Crystal System
orthorhombic

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%)

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]
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 0.007 300.9
YAlO3 (mp-3792) <1 1 1> <0 0 1> 0.007 312.9
GaN (mp-804) <1 0 1> <0 1 1> 0.008 287.1
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.008 195.6
InAs (mp-20305) <1 1 0> <0 1 1> 0.009 215.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.010 273.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.011 273.8
MoS2 (mp-1434) <1 0 1> <0 0 1> 0.013 273.8
ZnTe (mp-2176) <1 1 0> <0 1 1> 0.014 215.3
Mg (mp-153) <0 0 1> <0 0 1> 0.032 273.8
BN (mp-984) <0 0 1> <0 0 1> 0.033 234.7
Te2W (mp-22693) <0 0 1> <0 0 1> 0.039 156.5
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.054 273.8
Ga2O3 (mp-886) <1 0 0> <0 1 1> 0.054 71.8
WS2 (mp-224) <1 0 1> <1 0 0> 0.056 186.1
WS2 (mp-224) <1 0 0> <0 0 1> 0.061 273.8
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.066 300.9
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.067 195.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.070 352.1
GdScO3 (mp-5690) <0 0 1> <0 1 1> 0.075 287.1
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.075 186.1
C (mp-48) <0 0 1> <0 0 1> 0.085 78.2
MgAl2O4 (mp-3536) <1 1 0> <0 1 1> 0.093 287.1
TiO2 (mp-390) <1 1 0> <1 1 0> 0.097 259.2
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.099 310.1
Mg (mp-153) <1 0 1> <0 1 1> 0.100 287.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.100 234.7
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.104 352.1
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.105 300.9
CdSe (mp-2691) <1 1 0> <0 1 1> 0.107 215.3
TbScO3 (mp-31119) <0 0 1> <0 1 1> 0.108 287.1
KCl (mp-23193) <1 0 0> <1 0 0> 0.115 124.0
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.119 117.4
C (mp-48) <1 0 0> <1 0 0> 0.123 248.1
Ni (mp-23) <1 1 0> <0 0 1> 0.124 156.5
C (mp-66) <1 1 0> <0 0 1> 0.130 273.8
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.131 248.1
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.132 352.1
Au (mp-81) <1 0 0> <0 0 1> 0.132 156.5
InSb (mp-20012) <1 0 0> <0 0 1> 0.133 352.1
CdTe (mp-406) <1 0 0> <0 0 1> 0.136 352.1
GaSb (mp-1156) <1 1 0> <0 1 1> 0.139 215.3
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.139 310.1
Al (mp-134) <1 0 0> <1 0 0> 0.143 248.1
Cu (mp-30) <1 1 0> <0 0 1> 0.146 273.8
Ag (mp-124) <1 0 0> <0 0 1> 0.150 156.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.154 248.1
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.157 195.6
AlN (mp-661) <1 0 1> <0 1 1> 0.158 71.8
InP (mp-20351) <1 0 0> <0 0 1> 0.158 352.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
162 82 88 0 0 0
82 114 81 0 0 0
88 81 132 0 0 0
0 0 0 15 0 0
0 0 0 0 19 0
0 0 0 0 0 22
Compliance Tensor Sij (10-12Pa-1)
11 -4.8 -4.4 0 0 0
-4.8 17.8 -7.7 0 0 0
-4.4 -7.7 15.3 0 0 0
0 0 0 67.6 0 0
0 0 0 0 51.7 0
0 0 0 0 0 46
Shear Modulus GV
22 GPa
Bulk Modulus KV
101 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
98 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
100 GPa
Elastic Anisotropy
0.35
Poisson's Ratio
0.40

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: O Ag Bi
Final Energy/Atom
-4.6426 eV
Corrected Energy
-119.8501 eV
-119.8501 eV = -111.4226 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
0.74 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
0.74 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
1.03 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
1.03 eV
derivative discontinuity
functional
GLLB-SC
0.29 eV

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ICSD IDs
  • 415958
  • 415959

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)