material

SrSi2

ID:

mp-1727

DOI:

10.17188/1192424


Tags: Strontium silicide (1/2) Strontium silicide (1/2) - HP Strontium silicide (1/2) - beta

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
-0.366 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
3.46 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
I41/amd [141]
Hall
I 4bw 2bw 1bw
Point Group
4/mmm
Crystal System
tetragonal

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]
C (mp-48) <1 0 1> <1 0 1> 0.003 259.8
Bi2Te3 (mp-34202) <1 0 0> <0 0 1> 0.005 139.1
Fe2O3 (mp-24972) <1 1 0> <1 0 0> 0.011 123.7
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.019 39.7
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.021 258.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.024 79.5
PbS (mp-21276) <1 0 0> <0 0 1> 0.024 178.8
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.025 159.0
Cu (mp-30) <1 1 1> <0 0 1> 0.027 159.0
InP (mp-20351) <1 0 0> <0 0 1> 0.027 178.8
LaF3 (mp-905) <0 0 1> <0 0 1> 0.031 317.9
Cu (mp-30) <1 1 0> <0 0 1> 0.032 278.2
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.034 278.2
Ni (mp-23) <1 0 0> <0 0 1> 0.035 99.4
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.038 317.9
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.039 123.7
LiAlO2 (mp-3427) <1 1 1> <1 0 1> 0.039 324.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.041 317.9
Si (mp-149) <1 1 0> <0 0 1> 0.042 298.1
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.043 159.0
GaP (mp-2490) <1 1 0> <0 0 1> 0.044 298.1
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.045 298.1
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.049 262.4
LaF3 (mp-905) <1 0 0> <1 0 1> 0.057 324.8
Mg (mp-153) <1 0 0> <0 0 1> 0.070 99.4
Mg (mp-153) <0 0 1> <0 0 1> 0.071 139.1
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.077 309.2
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.077 309.2
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.088 178.8
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.088 317.9
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.093 179.4
CdS (mp-672) <0 0 1> <0 0 1> 0.094 317.9
Au (mp-81) <1 0 0> <0 0 1> 0.094 159.0
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.097 185.5
AlN (mp-661) <1 1 0> <0 0 1> 0.097 298.1
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.105 139.1
InSb (mp-20012) <1 0 0> <0 0 1> 0.107 178.8
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.112 258.3
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.115 309.2
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.115 139.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.116 139.1
PbSe (mp-2201) <1 1 0> <0 0 1> 0.116 278.2
CaCO3 (mp-3953) <1 0 0> <1 0 1> 0.117 259.8
Te2W (mp-22693) <0 0 1> <1 1 0> 0.121 87.5
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.123 298.1
CdTe (mp-406) <1 0 0> <0 0 1> 0.124 178.8
AlN (mp-661) <1 0 0> <0 0 1> 0.130 218.6
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 0.137 123.7
GaSb (mp-1156) <1 1 0> <0 0 1> 0.149 278.2
NaCl (mp-22862) <1 0 0> <0 0 1> 0.151 159.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
91 27 26 0 -0 -0
27 91 26 -0 -0 0
26 26 152 -0 -0 0
0 -0 -0 38 0 -0
-0 -0 -0 0 38 0
-0 0 0 -0 0 39
Compliance Tensor Sij (10-12Pa-1)
12.4 -3.2 -1.6 0 0 0
-3.2 12.4 -1.6 0 0 0
-1.6 -1.6 7.1 0 0 0
0 0 0 26.6 0 0
0 0 0 0 26.6 0
0 0 0 0 0 25.3
Shear Modulus GV
40 GPa
Bulk Modulus KV
55 GPa
Shear Modulus GR
39 GPa
Bulk Modulus KR
52 GPa
Shear Modulus GVRH
39 GPa
Bulk Modulus KVRH
54 GPa
Elastic Anisotropy
0.22
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
64
U Values
--
Pseudopotentials
VASP PAW: Si Sr_sv
Final Energy/Atom
-4.5440 eV
Corrected Energy
-27.2641 eV
-27.2641 eV = -27.2641 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 659992
  • 37185
  • 154436
  • 99238
  • 1455

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)