material

Sr2SbAu

ID:

mp-867168

DOI:

10.17188/1311827


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
Non-magnetic
Formation Energy / Atom
-0.937 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
6.56 g/cm3

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

Decomposes To
Stable
Band Gap
0.623 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

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.004 314.9
Au (mp-81) <1 0 0> <1 0 0> 0.014 314.9
Ag (mp-124) <1 1 0> <1 1 0> 0.026 267.2
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.032 63.0
Mg (mp-153) <1 0 0> <1 0 0> 0.047 251.9
SiC (mp-8062) <1 0 0> <1 0 0> 0.050 251.9
Ag (mp-124) <1 0 0> <1 0 0> 0.053 314.9
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.056 63.0
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.057 189.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.059 89.1
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.063 267.2
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.068 63.0
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.072 109.1
Au (mp-81) <1 1 0> <1 1 0> 0.073 267.2
InP (mp-20351) <1 0 0> <1 0 0> 0.093 314.9
C (mp-66) <1 0 0> <1 0 0> 0.097 63.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.107 314.9
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.116 63.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.119 251.9
Ni (mp-23) <1 0 0> <1 0 0> 0.120 314.9
BN (mp-984) <1 0 1> <1 1 0> 0.122 178.2
CdS (mp-672) <1 0 0> <1 0 0> 0.127 314.9
WS2 (mp-224) <1 1 0> <1 0 0> 0.137 314.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.138 63.0
GaSb (mp-1156) <1 0 0> <1 0 0> 0.144 314.9
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.151 267.2
CsI (mp-614603) <1 1 1> <1 1 1> 0.159 109.1
CsI (mp-614603) <1 1 0> <1 1 0> 0.163 89.1
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.167 267.2
GaN (mp-804) <1 0 0> <1 0 0> 0.169 251.9
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.173 63.0
CsI (mp-614603) <1 0 0> <1 0 0> 0.176 63.0
CdSe (mp-2691) <1 0 0> <1 0 0> 0.179 314.9
WS2 (mp-224) <1 1 1> <1 0 0> 0.210 314.9
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.217 89.1
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.218 89.1
MgO (mp-1265) <1 0 0> <1 0 0> 0.228 314.9
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.242 314.9
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.243 314.9
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.246 251.9
C (mp-48) <1 0 0> <1 0 0> 0.248 251.9
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.252 314.9
Mg (mp-153) <0 0 1> <1 0 0> 0.272 314.9
ZnO (mp-2133) <0 0 1> <1 0 0> 0.284 189.0
C (mp-48) <1 1 0> <1 1 0> 0.291 267.2
KCl (mp-23193) <1 1 0> <1 1 0> 0.294 178.2
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.300 314.9
WS2 (mp-224) <0 0 1> <1 0 0> 0.300 314.9
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.309 251.9
TePb (mp-19717) <1 1 0> <1 1 0> 0.313 178.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
80 16 16 0 0 0
16 80 16 0 0 0
16 16 80 0 0 0
0 0 0 18 0 0
0 0 0 0 18 0
0 0 0 0 0 18
Compliance Tensor Sij (10-12Pa-1)
13.3 -2.2 -2.2 0 0 0
-2.2 13.3 -2.2 0 0 0
-2.2 -2.2 13.3 0 0 0
0 0 0 55.3 0 0
0 0 0 0 55.3 0
0 0 0 0 0 55.3
Shear Modulus GV
24 GPa
Bulk Modulus KV
38 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
38 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
38 GPa
Elastic Anisotropy
0.41
Poisson's Ratio
0.25

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
22.35 0.00 0.00
0.00 22.35 0.00
0.00 0.00 22.35
Dielectric Tensor εij (total)
35.08 0.00 0.00
0.00 35.08 0.00
0.00 0.00 35.08
Polycrystalline dielectric constant εpoly
(electronic contribution)
22.35
Polycrystalline dielectric constant εpoly
(total)
35.08
Refractive Index n
4.73
Potentially ferroelectric?
True

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPt (mp-11806) 0.0000 0.000 4
AlVFeCo (mp-1008530) 0.0000 0.028 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
Li3Tc (mp-976334) 0.0000 0.614 2
Rb3Os (mp-974843) 0.0000 1.396 2
Rb3Dy (mp-975013) 0.0000 0.628 2
Na3Ca (mp-977062) 0.0000 0.081 2
K3Zr (mp-973265) 0.0000 0.971 2
YMgAu2 (mp-866171) 0.0000 0.000 3
Ba2BiAu (mp-862947) 0.0000 0.000 3
YDyAg2 (mp-971924) 0.0000 0.000 3
PmAgHg2 (mp-862874) 0.0000 0.000 3
Pm2SnPd (mp-864628) 0.0000 0.000 3
He (mp-23158) 0.0000 0.000 1
Ta (mp-50) 0.0000 0.000 1
Cr (mp-90) 0.0000 0.000 1
Tl (mp-39) 0.0000 0.000 1
Hf (mp-100) 0.0000 0.183 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
28
U Values
--
Pseudopotentials
VASP PAW: Sr_sv Sb Au
Final Energy/Atom
-3.6283 eV
Corrected Energy
-14.5130 eV
-14.5130 eV = -14.5130 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)