material

Sr3(AlSn)2

ID:

mp-7376

DOI:

10.17188/1287873


Tags: Strontium aluminium tin (3:2:2)

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
-0.515 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
4.09 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
Immm [71]
Hall
-I 2 2
Point Group
mmm
Crystal System
orthorhombic

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]
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.030 247.1
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.030 199.8
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.031 199.8
AlN (mp-661) <1 1 0> <0 0 1> 0.035 134.8
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.037 89.9
Al (mp-134) <1 1 1> <1 0 0> 0.046 199.8
ZnO (mp-2133) <1 0 1> <0 0 1> 0.054 179.7
LiF (mp-1138) <1 1 1> <1 0 0> 0.067 199.8
AlN (mp-661) <0 0 1> <0 0 1> 0.069 247.1
Mg (mp-153) <1 1 1> <0 0 1> 0.085 336.9
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.086 199.8
BN (mp-984) <0 0 1> <0 0 1> 0.093 224.6
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.102 336.9
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.113 202.2
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.116 269.6
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.118 134.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.125 314.5
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.148 269.6
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.152 269.6
InAs (mp-20305) <1 1 0> <0 0 1> 0.152 269.6
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.152 336.9
Si (mp-149) <1 1 0> <0 0 1> 0.152 336.9
C (mp-66) <1 1 0> <0 0 1> 0.155 89.9
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.156 359.4
Ni (mp-23) <1 0 0> <0 0 1> 0.170 157.2
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.170 299.8
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.181 292.0
SiC (mp-11714) <1 1 0> <0 0 1> 0.188 269.6
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.190 314.5
CdSe (mp-2691) <1 1 0> <0 0 1> 0.193 269.6
TeO2 (mp-2125) <0 1 0> <0 1 1> 0.196 279.5
InSb (mp-20012) <1 0 0> <1 1 0> 0.199 134.7
GaSb (mp-1156) <1 1 0> <0 0 1> 0.212 269.6
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.215 247.1
KCl (mp-23193) <1 0 0> <0 0 1> 0.222 292.0
CdTe (mp-406) <1 0 0> <1 1 0> 0.224 134.7
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.235 292.0
PbSe (mp-2201) <1 1 0> <0 0 1> 0.241 269.6
C (mp-66) <1 0 0> <1 0 1> 0.245 102.4
GaN (mp-804) <0 0 1> <0 0 1> 0.246 336.9
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.253 199.8
GaP (mp-2490) <1 1 0> <0 0 1> 0.254 336.9
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.254 359.4
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.255 336.9
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.266 359.4
Al (mp-134) <1 0 0> <0 0 1> 0.268 247.1
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.268 336.9
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.270 204.8
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.281 336.9
BN (mp-984) <1 0 1> <0 0 1> 0.290 157.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
60 17 17 0 0 -0
17 77 20 0 0 -0
17 20 88 0 0 -0
0 0 0 23 -0 0
0 0 0 -0 29 0
-0 -0 -0 0 0 19
Compliance Tensor Sij (10-12Pa-1)
18.5 -3.5 -2.7 0 0 0
-3.5 14.4 -2.6 0 0 0
-2.7 -2.6 12.5 0 0 0
0 0 0 42.7 0 0
0 0 0 0 35 0
0 0 0 0 0 53.8
Shear Modulus GV
25 GPa
Bulk Modulus KV
37 GPa
Shear Modulus GR
25 GPa
Bulk Modulus KR
36 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
36 GPa
Elastic Anisotropy
0.22
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
256
U Values
--
Pseudopotentials
VASP PAW: Al Sr_sv Sn_d
Final Energy/Atom
-3.4535 eV
Corrected Energy
-24.1746 eV
-24.1746 eV = -24.1746 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 9564

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)