material

Sr3Li

ID:

mp-972285

DOI:

10.17188/1313797


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
Non-magnetic
Formation Energy / Atom
0.090 eV

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

Energy Above Hull / Atom
0.091 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
2.34 g/cm3

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

Decomposes To
Sr3Li2 + Sr
Band Gap
0.030 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material
  • 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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
AlN (mp-661) <0 0 1> <0 0 1> 314.6
AlN (mp-661) <1 0 0> <1 1 1> 202.8
AlN (mp-661) <1 0 1> <0 0 1> 188.8
CeO2 (mp-20194) <1 0 0> <0 0 1> 31.5
CeO2 (mp-20194) <1 1 0> <0 0 1> 220.2
CeO2 (mp-20194) <1 1 1> <0 0 1> 157.3
GaAs (mp-2534) <1 0 0> <0 0 1> 31.5
GaAs (mp-2534) <1 1 0> <1 0 0> 136.3
GaAs (mp-2534) <1 1 1> <0 0 1> 283.1
BaF2 (mp-1029) <1 0 0> <0 0 1> 157.3
GaN (mp-804) <0 0 1> <0 0 1> 220.2
GaN (mp-804) <1 0 0> <0 0 1> 251.7
GaN (mp-804) <1 0 1> <0 0 1> 346.0
GaN (mp-804) <1 1 0> <1 0 1> 150.1
GaN (mp-804) <1 1 1> <1 0 0> 272.6
SiO2 (mp-6930) <1 0 0> <0 0 1> 220.2
SiO2 (mp-6930) <1 0 1> <0 0 1> 283.1
SiO2 (mp-6930) <1 1 0> <1 0 1> 150.1
KCl (mp-23193) <1 0 0> <0 0 1> 157.3
DyScO3 (mp-31120) <0 0 1> <0 0 1> 31.5
DyScO3 (mp-31120) <0 1 0> <1 0 0> 136.3
DyScO3 (mp-31120) <0 1 1> <0 0 1> 220.2
DyScO3 (mp-31120) <1 0 0> <1 0 0> 136.3
DyScO3 (mp-31120) <1 0 1> <0 0 1> 220.2
DyScO3 (mp-31120) <1 1 0> <0 0 1> 62.9
InAs (mp-20305) <1 0 0> <0 0 1> 157.3
ZnSe (mp-1190) <1 0 0> <0 0 1> 31.5
ZnSe (mp-1190) <1 1 0> <1 0 0> 136.3
ZnSe (mp-1190) <1 1 1> <0 0 1> 283.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 31.5
KTaO3 (mp-3614) <1 1 0> <1 0 0> 68.2
KTaO3 (mp-3614) <1 1 1> <0 0 1> 220.2
CdS (mp-672) <0 0 1> <0 0 1> 314.6
CdS (mp-672) <1 0 0> <1 0 1> 225.2
CdS (mp-672) <1 1 1> <0 0 1> 251.7
LiF (mp-1138) <1 0 0> <0 0 1> 157.3
LiF (mp-1138) <1 1 0> <0 0 1> 94.4
LiF (mp-1138) <1 1 1> <0 0 1> 220.2
YVO4 (mp-19133) <0 0 1> <0 0 1> 251.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 251.7
Te2Mo (mp-602) <1 0 1> <0 0 1> 283.1
Ag (mp-124) <1 0 0> <0 0 1> 157.3
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 157.3
BN (mp-984) <0 0 1> <0 0 1> 188.8
BN (mp-984) <1 0 0> <0 0 1> 94.4
BN (mp-984) <1 0 1> <0 0 1> 220.2
BN (mp-984) <1 1 0> <0 0 1> 314.6
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 314.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 157.3
Al (mp-134) <1 0 0> <0 0 1> 31.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
8 16 10 0 0 0
16 8 10 -0 0 0
10 10 15 0 0 0
0 -0 0 11 0 0
0 0 0 0 11 0
0 0 0 0 0 14
Compliance Tensor Sij (10-12Pa-1)
-23.4 115.2 -61.5 0 0 0
115.2 -23.4 -61.5 0 0 0
-61.5 -61.5 150 0 0 0
0 0 0 91.8 0 0
0 0 0 0 91.8 0
0 0 0 0 0 72.1
Shear Modulus GV
7 GPa
Bulk Modulus KV
11 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
11 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
11 GPa
Elastic Anisotropy
-2.22
Poisson's Ratio
0.17

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Be3Ni (mp-865168) 0.0253 0.007 2
Hf3Bi (mp-976419) 0.0557 0.000 2
Zn3Ni (mp-971941) 0.0454 0.039 2
Li3Ga (mp-976025) 0.0290 0.024 2
K3Sr (mp-973627) 0.0487 0.109 2
GaCo2Ni (mp-20551) 0.2020 0.086 3
Na (mp-974920) 0.3014 0.003 1
Rb (mp-975519) 0.1759 0.003 1
Sn (mp-623511) 0.3012 0.067 1
In (mp-85) 0.4612 0.000 1
Tl (mp-151) 0.3243 0.019 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
28
U Values
--
Pseudopotentials
VASP PAW: Sr_sv Li_sv
Final Energy/Atom
-1.6505 eV
Corrected Energy
-6.6018 eV
-6.6018 eV = -6.6018 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)