material

SrAg5

ID:

mp-2410

DOI:

10.17188/1199911


Tags: Silver strontium (5/1)

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
-0.187 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
7.70 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
P6/mmm [191]
Hall
-P 6 2
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%)

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]
PbSe (mp-2201) <1 1 1> <0 0 1> 0.000 201.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.001 28.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.001 28.8
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.003 158.1
LiF (mp-1138) <1 1 1> <0 0 1> 0.003 28.8
GaSb (mp-1156) <1 1 1> <0 0 1> 0.005 201.6
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.006 115.2
MgO (mp-1265) <1 1 0> <1 1 0> 0.006 281.2
InSb (mp-20012) <1 1 0> <1 1 0> 0.010 187.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.012 115.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.013 115.2
CdSe (mp-2691) <1 1 1> <0 0 1> 0.013 201.6
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.013 140.6
GaN (mp-804) <1 1 1> <1 1 1> 0.014 275.1
SiO2 (mp-6930) <1 0 0> <1 1 1> 0.016 55.0
CdTe (mp-406) <1 1 0> <1 1 0> 0.016 187.5
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.026 234.4
SiC (mp-7631) <0 0 1> <0 0 1> 0.030 259.3
SiC (mp-7631) <1 0 0> <1 0 0> 0.030 189.4
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.034 281.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.034 259.3
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.035 158.1
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.036 270.6
GdScO3 (mp-5690) <1 1 1> <1 0 0> 0.040 216.5
Mg (mp-153) <0 0 1> <0 0 1> 0.041 115.2
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.046 86.4
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.046 115.2
Ni (mp-23) <1 1 0> <1 1 0> 0.047 140.6
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.048 158.1
Ge (mp-32) <1 1 0> <1 0 0> 0.048 189.4
Mg (mp-153) <1 1 1> <1 1 1> 0.050 275.1
ZnO (mp-2133) <1 0 0> <1 0 0> 0.051 243.6
GaN (mp-804) <0 0 1> <0 0 1> 0.052 115.2
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.057 187.5
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.058 108.2
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.060 281.2
CdS (mp-672) <1 1 0> <1 0 1> 0.061 197.6
Al (mp-134) <1 1 0> <0 0 1> 0.063 115.2
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.065 115.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.065 297.7
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.066 189.4
BN (mp-984) <0 0 1> <0 0 1> 0.066 86.4
Si (mp-149) <1 0 0> <1 0 0> 0.067 297.7
TePb (mp-19717) <1 0 0> <1 0 0> 0.072 216.5
AlN (mp-661) <1 0 1> <1 0 0> 0.076 54.1
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.078 86.4
Ni (mp-23) <1 1 1> <0 0 1> 0.080 86.4
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.091 201.6
GaAs (mp-2534) <1 1 0> <1 0 0> 0.097 189.4
C (mp-66) <1 0 0> <0 0 1> 0.103 201.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
84 43 43 0 0 0
43 84 43 0 0 0
43 43 114 0 0 0
0 0 0 22 0 0
0 0 0 0 22 0
0 0 0 0 0 21
Compliance Tensor Sij (10-12Pa-1)
17.4 -6.9 -3.9 0 0 0
-6.9 17.4 -3.9 0 0 0
-3.9 -3.9 11.7 0 0 0
0 0 0 45.7 0 0
0 0 0 0 45.7 0
0 0 0 0 0 48.7
Shear Modulus GV
23 GPa
Bulk Modulus KV
60 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
59 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
59 GPa
Elastic Anisotropy
0.15
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Sr_sv Ag
Final Energy/Atom
-2.8272 eV
Corrected Energy
-16.9630 eV
-16.9630 eV = -16.9630 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58361
  • 605874

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)