material

SrSi2

ID:

mp-496

DOI:

10.17188/1208514


Tags: Strontium silicide (1/2) Strontium silicide (1/2) - NP

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
-0.363 eV

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

Energy Above Hull / Atom
0.003 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
3.38 g/cm3

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

Decomposes To
SrSi2
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
P4332 [212]
Hall
P 4acd 2ab 3
Point Group
432
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 ↑ ↓

  • 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]
SiC (mp-11714) <0 0 1> <1 1 1> 0.000 74.6
SiC (mp-7631) <0 0 1> <1 1 1> 0.000 74.6
TePb (mp-19717) <1 0 0> <1 0 0> 0.000 43.1
TePb (mp-19717) <1 1 0> <1 1 0> 0.000 60.9
TePb (mp-19717) <1 1 1> <1 1 1> 0.000 74.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.001 344.7
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.001 304.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.001 172.3
SiC (mp-8062) <1 1 0> <1 1 0> 0.001 243.7
InAs (mp-20305) <1 0 0> <1 0 0> 0.002 344.7
SiC (mp-7631) <1 1 0> <1 1 0> 0.003 243.7
NaCl (mp-22862) <1 1 0> <1 1 0> 0.003 182.8
NaCl (mp-22862) <1 1 1> <1 1 1> 0.004 223.9
Ag (mp-124) <1 0 0> <1 0 0> 0.009 86.2
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.010 43.1
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.010 223.9
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.010 298.5
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.011 298.5
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.011 298.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.017 182.8
GaSe (mp-1943) <0 0 1> <1 0 0> 0.024 301.6
CdSe (mp-2691) <1 0 0> <1 0 0> 0.030 344.7
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.030 344.7
ZnO (mp-2133) <0 0 1> <1 0 0> 0.031 301.6
TiO2 (mp-390) <0 0 1> <1 1 0> 0.031 304.6
C (mp-66) <1 0 0> <1 0 0> 0.033 215.4
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.033 298.5
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.042 215.4
Au (mp-81) <1 0 0> <1 0 0> 0.044 86.2
GaSb (mp-1156) <1 0 0> <1 0 0> 0.047 344.7
Al (mp-134) <1 1 0> <1 1 0> 0.049 182.8
BN (mp-984) <1 0 1> <1 1 1> 0.072 223.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.074 344.7
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.081 60.9
Cu (mp-30) <1 0 0> <1 0 0> 0.086 172.3
Cu (mp-30) <1 1 1> <1 1 1> 0.096 298.5
AlN (mp-661) <0 0 1> <1 1 0> 0.097 304.6
AlN (mp-661) <1 1 0> <1 1 0> 0.106 243.7
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.107 182.8
LaF3 (mp-905) <1 0 0> <1 0 0> 0.110 215.4
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.112 215.4
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.114 304.6
Al (mp-134) <1 0 0> <1 0 0> 0.115 215.4
C (mp-66) <1 1 0> <1 0 0> 0.117 344.7
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.119 121.9
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.120 215.4
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.123 243.7
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.126 301.6
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.127 344.7
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.154 182.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
83 46 46 0 0 0
46 83 46 0 0 0
46 46 83 0 0 0
0 0 0 43 0 0
0 0 0 0 43 0
0 0 0 0 0 43
Compliance Tensor Sij (10-12Pa-1)
19.7 -7 -7 0 0 0
-7 19.7 -7 0 0 0
-7 -7 19.7 0 0 0
0 0 0 23.5 0 0
0 0 0 0 23.5 0
0 0 0 0 0 23.5
Shear Modulus GV
33 GPa
Bulk Modulus KV
58 GPa
Shear Modulus GR
28 GPa
Bulk Modulus KR
58 GPa
Shear Modulus GVRH
31 GPa
Bulk Modulus KVRH
58 GPa
Elastic Anisotropy
0.86
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Si Sr_sv
Final Energy/Atom
-4.5410 eV
Corrected Energy
-54.4921 eV
-54.4921 eV = -54.4921 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 2860
  • 154435
  • 2460
  • 24145

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)