material

Sr

ID:

mp-76

DOI:

10.17188/1291549


Tags: Strontium Strontium - alpha

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
0.000 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
2.65 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
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.000 72.8
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.000 102.9
KCl (mp-23193) <1 0 0> <1 0 0> 0.000 327.5
NaCl (mp-22862) <1 0 0> <1 0 0> 0.001 291.1
ZnO (mp-2133) <1 0 1> <1 0 0> 0.001 218.3
ZnO (mp-2133) <0 0 1> <1 1 1> 0.003 252.1
MgO (mp-1265) <1 0 0> <1 0 0> 0.004 36.4
C (mp-48) <0 0 1> <1 1 1> 0.004 63.0
MgO (mp-1265) <1 1 0> <1 1 0> 0.005 51.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.005 145.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.005 72.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.006 205.8
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.006 252.1
C (mp-66) <1 1 0> <1 1 0> 0.007 308.8
GaN (mp-804) <0 0 1> <1 1 1> 0.007 63.0
Al (mp-134) <1 0 0> <1 0 0> 0.017 145.6
SiC (mp-7631) <0 0 1> <1 0 0> 0.018 291.1
SiC (mp-11714) <0 0 1> <1 0 0> 0.018 291.1
Al (mp-134) <1 1 0> <1 1 0> 0.020 205.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.020 36.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.021 145.6
Al (mp-134) <1 1 1> <1 1 1> 0.021 252.1
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.021 154.4
PbS (mp-21276) <1 1 0> <1 1 0> 0.024 51.5
PbS (mp-21276) <1 1 1> <1 1 1> 0.026 63.0
Ag (mp-124) <1 0 0> <1 0 0> 0.026 291.1
Ni (mp-23) <1 0 0> <1 1 0> 0.027 257.3
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.035 154.4
Cu (mp-30) <1 1 0> <1 1 0> 0.036 205.8
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.040 218.3
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.043 308.8
MgO (mp-1265) <1 1 1> <1 0 0> 0.050 254.7
Ni (mp-23) <1 1 0> <1 1 0> 0.056 51.5
Au (mp-81) <1 0 0> <1 0 0> 0.057 291.1
ZnO (mp-2133) <1 0 0> <1 1 1> 0.059 315.1
Ni (mp-23) <1 1 1> <1 1 1> 0.059 63.0
Au (mp-81) <1 1 1> <1 0 0> 0.065 181.9
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.067 109.2
Mg (mp-153) <1 0 0> <1 0 0> 0.067 181.9
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.074 291.1
Ag (mp-124) <1 1 1> <1 0 0> 0.083 181.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.083 291.1
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.087 181.9
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.089 205.8
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.092 327.5
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.095 36.4
GaN (mp-804) <1 0 0> <1 0 0> 0.097 181.9
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.098 327.5
AlN (mp-661) <0 0 1> <1 0 0> 0.098 291.1
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.099 154.4
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hkl)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(111) * 0.34, 0.02 0.54
(100) 0.35, 0.02 0.38
(322) 0.38, 0.02 0.00
(332) 0.38, 0.02 0.00
(221) 0.38, 0.02 0.08
(331) 0.40, 0.02 0.01
(311) 0.40, 0.02 0.00
(310) 0.40, 0.03 0.00
(321) 0.41, 0.03 0.00
(110) 0.41, 0.03 0.00
(211) 0.41, 0.03 0.00
(210) 0.41, 0.03 0.00
(320) 0.42, 0.03 0.00

* indicates reconstructed surface.

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

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
15 10 10 0 0 0
10 15 10 0 0 0
10 10 15 0 0 0
0 0 0 12 0 0
0 0 0 0 12 0
0 0 0 0 0 12
Compliance Tensor Sij (10-12Pa-1)
150.8 -61.6 -61.6 0 0 0
-61.6 150.8 -61.6 0 0 0
-61.6 -61.6 150.8 0 0 0
0 0 0 80.1 0 0
0 0 0 0 80.1 0
0 0 0 0 0 80.1
Shear Modulus GV
8 GPa
Bulk Modulus KV
12 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
12 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
12 GPa
Elastic Anisotropy
4.19
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
110
U Values
--
Pseudopotentials
VASP PAW: Sr_sv
Final Energy/Atom
-1.6840 eV
Corrected Energy
-1.6840 eV
-1.6840 eV = -1.6840 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 77368
  • 44721
  • 76162
  • 652875

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)