material

Sr

ID:

mp-95

DOI:

10.17188/1313286


Tags: High pressure experimental phase Strontium - gamma, HP Strontium - gamma, HT Strontium

Material Details

Final Magnetic Moment
-0.002 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
0.009 eV

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

Energy Above Hull / Atom
0.009 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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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]
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.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Weighted surface energy γ
0.36 J/m2 (0.02 eV/Å2)
Weighted work function Φ
2.42 eV
Shape factor η
5.08
Surface energy anisotropy αγ
0.030
Miller Indices
(hkl)
Surface Energy
(J/m2, eV/Å2)
Work Function
(eV)
Area Fraction Slab
(CIF)
(001) 0.35, 0.02 2.40 0.23
(110) 0.36, 0.02 2.44 0.54
(320) 0.37, 0.02 2.39 0.16
(210) 0.38, 0.02 2.31 0.04
(310) 0.38, 0.02 2.37 0.00
(331) 0.40, 0.02 2.31 0.00
(311) 0.40, 0.03 2.27 0.01
(321) 0.40, 0.03 2.25 0.00
(211) 0.41, 0.03 2.39 0.01
(221) 0.42, 0.03 2.36 0.00
(332) 0.42, 0.03 2.40 0.01
(322) 0.42, 0.03 2.06 0.00
(111) 0.43, 0.03 2.36 0.00

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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HoInAg2 (mp-30342) 0.0000 0.000 3
HfCuHg2 (mp-30582) 0.0000 0.227 3
LiNi2Sn (mp-13915) 0.0000 0.000 3
AlCrCu2 (mp-16494) 0.0000 0.160 3
ScAlNi2 (mp-10898) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
VFeCoGe (mp-1063914) 0.0000 0.000 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
Li3Tl (mp-7396) 0.0000 0.000 2
Li3Bi (mp-23222) 0.0000 0.000 2
BiF3 (mp-23301) 0.0000 0.270 2
GdMg3 (mp-20534) 0.0000 0.000 2
DyMg3 (mp-1546) 0.0000 0.000 2
Yb (mp-71) 0.0000 0.009 1
Dy (mp-10751) 0.0000 0.139 1
Li (mp-135) 0.0000 0.000 1
Na (mp-127) 0.0000 0.000 1
La (mp-10023) 0.0000 0.143 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Sr_sv
Final Energy/Atom
-1.6773 eV
Corrected Energy
-1.6773 eV
-1.6773 eV = -1.6773 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 76164
  • 652874
  • 52490
  • 44723
Submitted by
User remarks:
  • High pressure experimental phase
  • Strontium - gamma, HT

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)