material

SrLiP

ID:

mp-13276

DOI:

10.17188/1189495


Tags: Lithium strontium phosphide

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
-0.982 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
3.11 g/cm3

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

Decomposes To
Stable
Band Gap
1.343 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]
GaN (mp-804) <0 0 1> <0 0 1> 0.000 116.6
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.000 183.7
CdS (mp-672) <0 0 1> <0 0 1> 0.004 199.8
SiC (mp-7631) <1 1 0> <1 1 0> 0.004 244.9
C (mp-66) <1 1 1> <0 0 1> 0.004 66.6
CdSe (mp-2691) <1 1 1> <0 0 1> 0.006 66.6
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.008 66.6
Al (mp-134) <1 1 0> <1 1 0> 0.009 183.7
TiO2 (mp-390) <1 0 1> <0 0 1> 0.011 316.4
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.012 66.6
GaSb (mp-1156) <1 1 1> <0 0 1> 0.014 66.6
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.016 117.2
SiC (mp-7631) <1 1 1> <1 1 0> 0.016 244.9
LaF3 (mp-905) <0 0 1> <0 0 1> 0.017 316.4
InAs (mp-20305) <1 1 1> <0 0 1> 0.017 66.6
BN (mp-984) <1 0 1> <1 0 0> 0.022 141.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.024 66.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.024 66.6
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.027 116.6
PbSe (mp-2201) <1 1 1> <0 0 1> 0.030 66.6
LiF (mp-1138) <1 1 1> <0 0 1> 0.033 116.6
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.034 318.2
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.035 176.8
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.035 176.8
InAs (mp-20305) <1 0 0> <0 0 1> 0.037 266.4
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.042 266.4
CdTe (mp-406) <1 0 0> <0 0 1> 0.043 349.7
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.044 199.8
TiO2 (mp-390) <0 0 1> <0 0 1> 0.044 116.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.049 50.0
InSb (mp-20012) <1 0 0> <0 0 1> 0.050 349.7
GaN (mp-804) <1 0 0> <1 1 0> 0.051 306.2
C (mp-66) <1 0 0> <0 0 1> 0.053 266.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.058 282.8
SiC (mp-8062) <1 0 0> <0 0 1> 0.058 133.2
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.060 349.7
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.065 249.8
WSe2 (mp-1821) <1 0 0> <1 1 1> 0.066 253.8
Mg (mp-153) <1 0 1> <1 0 0> 0.068 282.8
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.071 349.7
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.074 176.8
GaN (mp-804) <1 1 0> <1 0 0> 0.079 176.8
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.080 190.4
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.086 212.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.088 199.8
MgO (mp-1265) <1 1 1> <0 0 1> 0.093 216.5
LiGaO2 (mp-5854) <1 0 0> <1 1 1> 0.095 317.3
BN (mp-984) <0 0 1> <0 0 1> 0.096 16.7
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.098 249.8
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.099 316.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
102 20 22 0 0 0
20 102 22 0 0 0
22 22 71 0 0 0
0 0 0 37 0 0
0 0 0 0 37 0
0 0 0 0 0 41
Compliance Tensor Sij (10-12Pa-1)
10.7 -1.5 -2.9 0 0 0
-1.5 10.7 -2.9 0 0 0
-2.9 -2.9 15.9 0 0 0
0 0 0 27.1 0 0
0 0 0 0 27.1 0
0 0 0 0 0 24.4
Shear Modulus GV
37 GPa
Bulk Modulus KV
45 GPa
Shear Modulus GR
36 GPa
Bulk Modulus KR
44 GPa
Shear Modulus GVRH
37 GPa
Bulk Modulus KVRH
44 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
0.18

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Li_sv P Sr_sv
Final Energy/Atom
-3.9816 eV
Corrected Energy
-23.8895 eV
-23.8895 eV = -23.8895 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 416889

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)