material

Sr

ID:

mp-95

DOI:

10.17188/1313286


Tags: Strontium Strontium - gamma, HT Strontium - gamma, HP

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
0.004 eV

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

Energy Above Hull / Atom
0.004 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
2.71 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
Im3m [229]
Hall
-I 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]
Ni (mp-23) <1 1 0> <1 1 0> 0.001 191.7
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.001 274.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.001 90.4
PbS (mp-21276) <1 0 0> <1 0 0> 0.002 180.8
KCl (mp-23193) <1 0 0> <1 0 0> 0.006 203.4
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.008 226.0
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.008 113.0
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.010 351.5
GaP (mp-2490) <1 1 0> <1 1 0> 0.010 127.8
SiC (mp-11714) <0 0 1> <1 1 1> 0.010 156.6
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.010 319.6
GaP (mp-2490) <1 1 1> <1 1 1> 0.011 156.6
SiC (mp-7631) <0 0 1> <1 1 1> 0.012 156.6
Si (mp-149) <1 1 0> <1 1 0> 0.014 127.8
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.014 293.8
Si (mp-149) <1 1 1> <1 1 1> 0.015 156.6
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.015 127.8
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.016 127.8
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.017 156.6
GaN (mp-804) <0 0 1> <1 1 1> 0.018 117.4
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.024 113.0
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.025 127.8
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.027 156.6
Te2Mo (mp-602) <1 0 1> <1 1 0> 0.028 223.7
AlN (mp-661) <0 0 1> <1 1 0> 0.028 127.8
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.029 158.2
C (mp-66) <1 1 1> <1 1 1> 0.030 156.6
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.031 127.8
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.036 156.6
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.039 287.6
LaAlO3 (mp-2920) <1 1 1> <1 1 0> 0.039 127.8
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.043 271.2
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.043 113.0
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.045 271.2
Cu (mp-30) <1 1 1> <1 1 1> 0.045 156.6
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.048 226.0
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.049 203.4
TePb (mp-19717) <1 1 1> <1 0 0> 0.050 226.0
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.053 351.5
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.059 95.9
C (mp-48) <1 0 1> <1 1 0> 0.059 159.8
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.063 117.4
C (mp-66) <1 0 0> <1 0 0> 0.065 113.0
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.065 274.0
CdTe (mp-406) <1 1 1> <1 0 0> 0.065 226.0
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.066 255.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.066 95.9
InP (mp-20351) <1 0 0> <1 0 0> 0.070 180.8
LiF (mp-1138) <1 1 1> <1 1 1> 0.071 117.4
InSb (mp-20012) <1 1 1> <1 0 0> 0.071 226.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
14 11 11 0 0 0
11 14 11 0 0 0
11 11 14 0 0 0
0 0 0 14 0 0
0 0 0 0 14 0
0 0 0 0 0 14
Compliance Tensor Sij (10-12Pa-1)
224.4 -97.8 -97.8 0 0 0
-97.8 224.4 -97.8 0 0 0
-97.8 -97.8 224.4 0 0 0
0 0 0 70.5 0 0
0 0 0 0 70.5 0
0 0 0 0 0 70.5
Shear Modulus GV
9 GPa
Bulk Modulus KV
12 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
12 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
12 GPa
Elastic Anisotropy
8.70
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
44
U Values
--
Pseudopotentials
VASP PAW: Sr_sv
Final Energy/Atom
-1.6795 eV
Corrected Energy
-1.6795 eV
-1.6795 eV = -1.6795 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 52490
  • 44723
  • 76164
  • 652874

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)