material

Sr3Ag2

ID:

mp-30357

DOI:

10.17188/1204772


Tags: Silver strontium (2/3)

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
-0.274 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
4.38 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
R3 [148]
Hall
-R 3
Point Group
3
Crystal System
trigonal

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]
AlN (mp-661) <1 0 0> <1 0 0> 0.001 188.0
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.003 260.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.003 86.9
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.004 86.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.008 260.8
AlN (mp-661) <0 0 1> <0 0 1> 0.014 260.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.015 86.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.016 86.9
SiC (mp-11714) <1 0 0> <1 0 0> 0.057 188.0
InAs (mp-20305) <1 1 1> <0 0 1> 0.057 260.8
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.066 260.8
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.074 86.9
C (mp-66) <1 1 1> <0 0 1> 0.085 86.9
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.091 260.8
Ni (mp-23) <1 1 1> <0 0 1> 0.097 86.9
Al (mp-134) <1 1 1> <0 0 1> 0.162 86.9
CdSe (mp-2691) <1 1 1> <0 0 1> 0.163 260.8
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.167 260.8
Cu (mp-30) <1 0 0> <0 0 1> 0.169 260.8
GaSb (mp-1156) <1 1 1> <0 0 1> 0.191 260.8
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.216 86.9
PbSe (mp-2201) <1 1 1> <0 0 1> 0.229 260.8
BN (mp-984) <1 1 0> <0 0 1> 0.264 260.8
Cu (mp-30) <1 1 0> <0 0 1> 0.266 260.8
TiO2 (mp-390) <1 0 0> <1 0 0> 0.272 188.0
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.281 173.9
PbS (mp-21276) <1 1 1> <0 0 1> 0.470 260.8
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.605 260.8
InP (mp-20351) <1 1 1> <0 0 1> 0.850 260.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
32 13 15 -2 1 -0
13 32 15 2 -1 -0
15 15 42 0 -0 -0
-2 2 0 10 -0 -1
1 -1 -0 -0 10 -2
-0 -0 -0 -1 -2 10
Compliance Tensor Sij (10-12Pa-1)
41.3 -12.5 -10.2 10.9 -3.2 0
-12.5 41.3 -10.2 -10.9 3.2 0
-10.2 -10.2 31.2 0 0 0
10.9 -10.9 0 103.1 0 6.5
-3.2 3.2 0 0 103.1 21.7
0 0 0 6.5 21.7 107.6
Shear Modulus GV
10 GPa
Bulk Modulus KV
21 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
21 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
21 GPa
Elastic Anisotropy
0.26
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
38
U Values
--
Pseudopotentials
VASP PAW: Sr_sv Ag
Final Energy/Atom
-2.4167 eV
Corrected Energy
-36.2502 eV
-36.2502 eV = -36.2502 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58360

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)