material

Sr(Li2P)2

ID:

mp-570097

DOI:

10.17188/1275516


Tags: Tetralithium strontium diphosphide

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
-0.833 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
2.35 g/cm3

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

Decomposes To
Stable
Band Gap
0.976 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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]
Ni (mp-23) <1 1 1> <0 0 1> 0.000 63.9
Si (mp-149) <1 1 1> <0 0 1> 0.002 207.7
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.002 303.5
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.003 207.7
CdTe (mp-406) <1 1 1> <0 0 1> 0.003 303.5
InSb (mp-20012) <1 1 1> <0 0 1> 0.006 303.5
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.012 303.5
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.015 111.8
GaN (mp-804) <1 0 0> <0 0 1> 0.022 335.5
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.022 271.6
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.024 143.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.030 207.7
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.030 207.7
C (mp-48) <0 0 1> <0 0 1> 0.034 16.0
Ag (mp-124) <1 1 1> <0 0 1> 0.038 207.7
Al (mp-134) <1 1 1> <0 0 1> 0.039 111.8
C (mp-48) <1 1 1> <1 0 1> 0.040 102.5
C (mp-48) <1 1 0> <1 0 0> 0.041 101.2
MgO (mp-1265) <1 0 0> <0 0 1> 0.044 127.8
GaP (mp-2490) <1 1 1> <0 0 1> 0.045 207.7
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.052 207.7
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.062 319.5
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.064 255.6
Ni (mp-23) <1 0 0> <0 0 1> 0.067 255.6
AlN (mp-661) <1 1 0> <0 0 1> 0.068 191.7
AlN (mp-661) <0 0 1> <0 0 1> 0.073 111.8
SiC (mp-8062) <1 1 1> <0 0 1> 0.076 303.5
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.077 207.7
PbS (mp-21276) <1 0 0> <0 0 1> 0.082 255.6
Au (mp-81) <1 1 1> <0 0 1> 0.085 207.7
TePb (mp-19717) <1 1 1> <0 0 1> 0.086 303.5
Mg (mp-153) <1 0 0> <0 0 1> 0.094 335.5
LaF3 (mp-905) <1 0 0> <0 0 1> 0.095 159.8
SiC (mp-11714) <1 1 0> <0 0 1> 0.097 271.6
PbS (mp-21276) <1 1 0> <0 0 1> 0.099 255.6
NaCl (mp-22862) <1 1 0> <0 0 1> 0.102 319.5
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.106 175.7
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.111 207.7
Cu (mp-30) <1 1 1> <0 0 1> 0.115 207.7
GaN (mp-804) <0 0 1> <0 0 1> 0.119 63.9
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.123 191.7
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.136 255.6
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.146 159.8
ZnO (mp-2133) <1 0 0> <0 0 1> 0.175 159.8
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.176 335.5
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.178 191.7
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.178 271.6
PbS (mp-21276) <1 1 1> <0 0 1> 0.183 63.9
KCl (mp-23193) <1 1 1> <0 0 1> 0.185 207.7
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.193 207.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
103 19 11 3 0 0
19 103 11 -3 0 0
11 11 95 -0 0 0
3 -3 -0 28 0 0
0 0 0 0 28 3
0 0 0 0 3 42
Compliance Tensor Sij (10-12Pa-1)
10.3 -1.9 -1 -1.4 0 0
-1.9 10.3 -1 1.4 0 0
-1 -1 10.8 0 0 0
-1.4 1.4 0 36.2 0 0
0 0 0 0 36.2 -2.8
0 0 0 0 -2.8 24.3
Shear Modulus GV
37 GPa
Bulk Modulus KV
42 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
42 GPa
Shear Modulus GVRH
36 GPa
Bulk Modulus KVRH
42 GPa
Elastic Anisotropy
0.27
Poisson's Ratio
0.17

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 P
Final Energy/Atom
-3.7091 eV
Corrected Energy
-25.9636 eV
-25.9636 eV = -25.9636 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 416888

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)