material

K3Sr

ID:

mp-973622

DOI:

10.17188/1314160


Material Details

Final Magnetic Moment
-0.001 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
0.120 eV

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

Energy Above Hull / Atom
0.120 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
1.23 g/cm3

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

Decomposes To
Sr + K
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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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%)

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]
CdS (mp-672) <0 0 1> <1 1 1> 184.9
YVO4 (mp-19133) <0 0 1> <1 0 0> 106.7
MoS2 (mp-1434) <0 0 1> <1 1 1> 184.9
Al (mp-134) <1 0 0> <1 0 0> 213.5
CdTe (mp-406) <1 0 0> <1 0 0> 213.5
TiO2 (mp-2657) <0 0 1> <1 0 0> 106.7
Mg (mp-153) <0 0 1> <1 1 1> 184.9
LaF3 (mp-905) <0 0 1> <1 1 1> 184.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 213.5
PbS (mp-21276) <1 1 0> <1 1 0> 151.0
PbS (mp-21276) <1 1 1> <1 1 1> 184.9
InP (mp-20351) <1 1 0> <1 1 0> 151.0
InP (mp-20351) <1 1 1> <1 1 1> 184.9
InSb (mp-20012) <1 0 0> <1 0 0> 213.5
YVO4 (mp-19133) <1 0 0> <1 1 1> 184.9
TePb (mp-19717) <1 0 0> <1 0 0> 213.5
WS2 (mp-224) <0 0 1> <1 1 1> 184.9
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 106.7
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 151.0
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 184.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
10 3 3 0 0 0
3 10 3 0 0 0
3 3 10 0 0 0
0 0 0 6 0 0
0 0 0 0 6 0
0 0 0 0 0 6
Compliance Tensor Sij (10-12Pa-1)
112.6 -25.2 -25.2 0 0 0
-25.2 112.6 -25.2 0 0 0
-25.2 -25.2 112.6 0 0 0
0 0 0 160.7 0 0
0 0 0 0 160.7 0
0 0 0 0 0 160.7
Shear Modulus GV
5 GPa
Bulk Modulus KV
5 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
5 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
5 GPa
Elastic Anisotropy
0.36
Poisson's Ratio
0.14

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CsRb2Sb (mp-984761) 0.0000 0.003 3
GaFeRh2 (mp-865170) 0.0000 0.000 3
Lu2MgIn (mp-865240) 0.0000 0.000 3
PrCdHg2 (mp-867177) 0.0000 0.000 3
SrCdHg2 (mp-867179) 0.0000 0.002 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
LiMgSbPt (mp-571584) 0.0000 0.080 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
Yb3Re (mp-980049) 0.0000 0.543 2
Yb3Ru (mp-979937) 0.0000 0.105 2
ReP3 (mp-974565) 0.0000 0.815 2
Na3Pu (mp-1006151) 0.0000 0.548 2
RbBa3 (mp-975397) 0.0000 0.139 2
Br (mp-673171) 0.0000 0.616 1
Ti (mp-73) 0.0000 0.114 1
I (mp-684663) 0.0000 0.455 1
Cr (mp-90) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.153 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

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: K_sv Sr_sv
Final Energy/Atom
-1.1308 eV
Corrected Energy
-4.5231 eV
-4.5231 eV = -4.5231 eV (uncorrected energy)

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)