material

AlAgO2

ID:

mp-9631

DOI:

10.17188/1313485

Warnings: [?]
  1. Large change in c lattice parameter during relaxation.

Tags: Silver(I) dioxoaluminate - 2H Silver aluminium oxide

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
-2.320 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
6.06 g/cm3

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

Decomposes To
Stable
Band Gap
1.409 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
C (mp-66) <1 1 1> <0 0 1> 0.000 22.1
InSb (mp-20012) <1 1 1> <0 0 1> 0.000 228.7
InP (mp-20351) <1 1 1> <0 0 1> 0.000 184.4
SiC (mp-8062) <1 1 0> <1 0 0> 0.001 108.5
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.001 228.7
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.001 22.1
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.001 140.2
CdTe (mp-406) <1 1 1> <0 0 1> 0.002 228.7
GaAs (mp-2534) <1 1 1> <0 0 1> 0.002 228.7
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.003 66.4
SiC (mp-7631) <1 0 0> <1 1 0> 0.003 188.0
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.004 51.6
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.004 287.7
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.005 309.9
Si (mp-149) <1 1 1> <0 0 1> 0.006 51.6
InAs (mp-20305) <1 1 1> <0 0 1> 0.007 66.4
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.009 108.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.010 51.6
Mg (mp-153) <1 0 0> <1 1 0> 0.010 250.6
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.011 184.4
InAs (mp-20305) <1 1 0> <1 0 0> 0.015 108.5
WS2 (mp-224) <1 0 1> <0 0 1> 0.022 184.4
Ge (mp-32) <1 1 1> <0 0 1> 0.024 228.7
ZnO (mp-2133) <1 1 1> <1 0 0> 0.025 253.2
CdSe (mp-2691) <1 1 0> <1 0 0> 0.025 108.5
CdSe (mp-2691) <1 1 1> <0 0 1> 0.031 66.4
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.034 228.7
WS2 (mp-224) <1 0 0> <1 0 0> 0.042 180.9
GaSb (mp-1156) <1 1 0> <1 0 0> 0.046 108.5
BN (mp-984) <1 0 1> <0 0 1> 0.049 81.2
GaSb (mp-1156) <1 1 1> <0 0 1> 0.051 66.4
GaN (mp-804) <1 0 0> <1 1 0> 0.055 250.6
BN (mp-984) <1 1 1> <0 0 1> 0.064 236.1
Mg (mp-153) <1 1 0> <0 0 1> 0.066 287.7
MoS2 (mp-1434) <1 0 1> <0 0 1> 0.067 273.0
C (mp-48) <1 1 1> <0 0 1> 0.076 273.0
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.078 361.5
PbSe (mp-2201) <1 1 0> <1 0 0> 0.080 108.5
SiC (mp-11714) <1 0 0> <1 0 0> 0.082 253.2
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.083 199.2
Mg (mp-153) <1 0 1> <1 1 1> 0.083 189.3
PbSe (mp-2201) <1 1 1> <0 0 1> 0.084 66.4
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.091 221.3
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.093 95.9
BN (mp-984) <0 0 1> <0 0 1> 0.094 22.1
SiC (mp-8062) <1 0 0> <0 0 1> 0.096 154.9
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.115 162.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.117 118.0
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.121 273.0
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.127 22.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
281 81 60 0 0 0
81 281 60 0 0 0
60 60 442 0 0 0
0 0 0 20 0 0
0 0 0 0 20 0
0 0 0 0 0 100
Compliance Tensor Sij (10-12Pa-1)
3.9 -1.1 -0.4 0 0 0
-1.1 3.9 -0.4 0 0 0
-0.4 -0.4 2.4 0 0 0
0 0 0 51.1 0 0
0 0 0 0 51.1 0
0 0 0 0 0 10
Shear Modulus GV
81 GPa
Bulk Modulus KV
156 GPa
Shear Modulus GR
39 GPa
Bulk Modulus KR
152 GPa
Shear Modulus GVRH
60 GPa
Bulk Modulus KVRH
154 GPa
Elastic Anisotropy
5.47
Poisson's Ratio
0.33

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.94 -0.00 0.00
-0.00 5.94 0.00
0.00 0.00 5.62
Dielectric Tensor εij (total)
11.58 -0.00 0.00
-0.00 11.58 0.00
0.00 0.00 9.02
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.84
Polycrystalline dielectric constant εpoly
(total)
10.73
Refractive Index n
2.42
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: O Al Ag
Final Energy/Atom
-6.0816 eV
Corrected Energy
-51.4619 eV
-51.4619 eV = -48.6527 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 300020
  • 95662

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)