material

SrCl2

ID:

mp-23209

DOI:

10.17188/1199327


Tags: Strontium chloride

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
-2.884 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
3.01 g/cm3

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

Decomposes To
Stable
Band Gap
5.229 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 ↑ ↓

  • 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]
GaAs (mp-2534) <1 1 0> <1 1 0> 0.001 140.5
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.001 248.3
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.001 198.7
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.003 86.0
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.003 86.0
Ge (mp-32) <1 1 0> <1 1 0> 0.003 140.5
SiC (mp-7631) <0 0 1> <1 1 1> 0.004 258.1
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.006 248.3
SiC (mp-11714) <0 0 1> <1 1 1> 0.006 258.1
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.006 140.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.006 248.3
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.009 280.9
CsI (mp-614603) <1 0 0> <1 0 0> 0.010 248.3
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.016 198.7
LiF (mp-1138) <1 1 1> <1 1 1> 0.017 86.0
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.018 258.1
LiF (mp-1138) <1 1 0> <1 1 0> 0.018 70.2
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.021 210.7
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.023 280.9
BN (mp-984) <0 0 1> <1 0 0> 0.024 347.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.026 248.3
Ni (mp-23) <1 1 1> <1 1 1> 0.026 86.0
Ni (mp-23) <1 1 0> <1 1 0> 0.027 70.2
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.028 248.3
Ni (mp-23) <1 0 0> <1 0 0> 0.030 49.7
C (mp-48) <0 0 1> <1 1 0> 0.037 210.7
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.042 280.9
AlN (mp-661) <1 0 0> <1 0 0> 0.049 248.3
Mg (mp-153) <0 0 1> <1 0 0> 0.053 347.6
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.059 347.6
Al (mp-134) <1 1 1> <1 1 1> 0.071 86.0
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.073 86.0
Al (mp-134) <1 1 0> <1 1 0> 0.073 70.2
NaCl (mp-22862) <1 1 1> <1 1 0> 0.079 280.9
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.085 248.3
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.094 347.6
WS2 (mp-224) <0 0 1> <1 0 0> 0.094 347.6
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.100 347.6
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.114 86.0
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.115 149.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.119 70.2
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.125 347.6
Ag (mp-124) <1 1 1> <1 0 0> 0.135 149.0
C (mp-66) <1 1 1> <1 0 0> 0.141 347.6
SiC (mp-11714) <1 0 0> <1 1 0> 0.147 280.9
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.147 198.7
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.148 248.3
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.151 280.9
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.155 210.7
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.155 248.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
66 18 18 0 0 0
18 66 18 0 0 0
18 18 66 0 0 0
0 0 0 9 0 0
0 0 0 0 9 0
0 0 0 0 0 9
Compliance Tensor Sij (10-12Pa-1)
17.1 -3.6 -3.6 0 0 0
-3.6 17.1 -3.6 0 0 0
-3.6 -3.6 17.1 0 0 0
0 0 0 117.4 0 0
0 0 0 0 117.4 0
0 0 0 0 0 117.4
Shear Modulus GV
15 GPa
Bulk Modulus KV
34 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
34 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
34 GPa
Elastic Anisotropy
1.43
Poisson's Ratio
0.33

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.88 0.00 0.00
0.00 2.88 0.00
0.00 0.00 2.88
Dielectric Tensor εij (total)
8.48 -0.00 -0.00
-0.00 8.48 -0.00
-0.00 -0.00 8.47
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.88
Polycrystalline dielectric constant εpoly
(total)
8.48
Refractive Index n
1.70
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Cl Sr_sv
Final Energy/Atom
-4.2808 eV
Corrected Energy
-12.8424 eV
-12.8424 eV = -12.8424 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 31172
  • 18011
  • 28964

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)