material

Sr

ID:

mp-139

DOI:

10.17188/1189798


Tags: Strontium Strontium - beta, HT

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
0.001 eV

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

Energy Above Hull / Atom
0.001 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
2.63 g/cm3

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

Decomposes To
Sr
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
LiF (mp-1138) <1 0 0> <1 1 1> 0.001 217.0
GaN (mp-804) <0 0 1> <0 0 1> 0.001 62.6
Cu (mp-30) <1 1 1> <0 0 1> 0.001 203.5
PbS (mp-21276) <1 1 1> <0 0 1> 0.002 62.6
PbS (mp-21276) <1 0 0> <1 0 0> 0.004 180.0
TePb (mp-19717) <1 1 1> <0 0 1> 0.005 297.4
LiGaO2 (mp-5854) <1 0 1> <1 1 1> 0.008 271.3
AlN (mp-661) <0 0 1> <0 0 1> 0.008 109.6
ZnO (mp-2133) <1 1 0> <1 0 1> 0.009 270.7
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.010 338.3
TePb (mp-19717) <1 0 0> <1 1 1> 0.011 217.0
C (mp-48) <1 0 1> <0 0 1> 0.013 297.4
GaN (mp-804) <1 0 1> <0 0 1> 0.014 266.1
Ni (mp-23) <1 1 0> <1 0 0> 0.014 210.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.015 90.0
LiAlO2 (mp-3427) <1 1 1> <1 1 1> 0.016 54.3
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.017 203.5
C (mp-48) <1 1 1> <1 0 1> 0.023 33.8
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.024 120.0
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.024 270.0
PbSe (mp-2201) <1 1 1> <0 0 1> 0.025 203.5
TiO2 (mp-390) <1 1 0> <1 0 0> 0.026 210.0
ZnO (mp-2133) <1 0 1> <1 1 0> 0.027 259.8
C (mp-48) <0 0 1> <0 0 1> 0.028 15.7
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.031 203.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.031 203.5
CdS (mp-672) <1 1 0> <0 0 1> 0.033 250.4
GaN (mp-804) <1 0 0> <1 0 0> 0.035 270.0
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.036 150.0
CdTe (mp-406) <1 0 0> <1 1 1> 0.036 217.0
CdS (mp-672) <1 0 0> <1 0 1> 0.036 203.0
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.036 297.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.037 140.9
GaSb (mp-1156) <1 1 1> <0 0 1> 0.039 203.5
InP (mp-20351) <1 1 0> <0 0 1> 0.041 250.4
Al (mp-134) <1 1 0> <1 1 0> 0.043 207.8
InSb (mp-20012) <1 0 0> <1 1 1> 0.043 217.0
InP (mp-20351) <1 0 0> <1 0 0> 0.048 180.0
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.050 297.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.051 207.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.052 62.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.052 62.6
CdSe (mp-2691) <1 1 1> <0 0 1> 0.052 203.5
Te2W (mp-22693) <0 0 1> <1 0 0> 0.053 90.0
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.054 300.0
Ni (mp-23) <1 0 0> <1 0 0> 0.056 150.0
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.057 328.7
Mg (mp-153) <1 1 0> <0 0 1> 0.057 234.8
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.059 120.0
MgAl2O4 (mp-3536) <1 0 0> <1 1 1> 0.059 271.3
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hklm)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(0001) 0.34, 0.02 0.18
(1011) 0.35, 0.02 0.62
(1010) 0.36, 0.02 0.12
(1120) 0.38, 0.02 0.05
(2130) 0.38, 0.02 0.02
(2131) 0.39, 0.02 0.00
(2241) 0.40, 0.02 0.00
(2132) 0.40, 0.02 0.00
(2112) 0.40, 0.02 0.00
(1012) 0.40, 0.03 0.00
(1121) 0.41, 0.03 0.00
(2021) 0.41, 0.03 0.00

Average (area-fraction-weighted) surface energy:
     γ = 0.35, 0.02

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
20 9 5 0 0 0
9 20 5 0 0 0
5 5 26 0 0 0
0 0 0 5 0 0
0 0 0 0 5 0
0 0 0 0 0 6
Compliance Tensor Sij (10-12Pa-1)
61.5 -25.7 -6.2 0 0 0
-25.7 61.5 -6.2 0 0 0
-6.2 -6.2 40.1 0 0 0
0 0 0 182.4 0 0
0 0 0 0 182.4 0
0 0 0 0 0 174.5
Shear Modulus GV
7 GPa
Bulk Modulus KV
11 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
11 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
11 GPa
Elastic Anisotropy
0.35
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
56
U Values
--
Pseudopotentials
VASP PAW: Sr_sv
Final Energy/Atom
-1.6827 eV
Corrected Energy
-3.3654 eV
-3.3654 eV = -3.3654 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 44722
  • 76163
  • 652876

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)