material

SrIn4Ni

ID:

mp-20479

DOI:

10.17188/1195606


Tags: Strontium nickel indide (1/1/4)

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
-0.320 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
6.91 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

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]
LiAlO2 (mp-3427) <1 1 0> <0 1 0> 0.007 234.9
Ni (mp-23) <1 0 0> <1 0 0> 0.009 257.3
CaF2 (mp-2741) <1 1 0> <0 1 0> 0.012 302.1
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.016 133.0
YAlO3 (mp-3792) <1 1 0> <0 1 0> 0.016 167.8
TeO2 (mp-2125) <0 1 1> <0 1 0> 0.022 302.1
SiO2 (mp-6930) <1 0 0> <0 1 0> 0.023 302.1
GaP (mp-2490) <1 1 0> <0 1 0> 0.028 302.1
YAlO3 (mp-3792) <1 0 0> <0 1 0> 0.033 201.4
ZrO2 (mp-2858) <1 1 0> <0 1 0> 0.033 201.4
ZnO (mp-2133) <0 0 1> <0 1 0> 0.035 234.9
CaCO3 (mp-3953) <1 1 0> <1 0 1> 0.039 150.7
ZrO2 (mp-2858) <1 1 1> <0 1 1> 0.043 256.3
MgF2 (mp-1249) <1 1 1> <0 1 0> 0.044 268.5
YAlO3 (mp-3792) <0 1 0> <0 1 0> 0.051 234.9
AlN (mp-661) <1 0 0> <0 1 0> 0.052 234.9
ZnO (mp-2133) <1 0 1> <0 1 0> 0.072 234.9
BN (mp-984) <0 0 1> <0 1 0> 0.081 201.4
InAs (mp-20305) <1 0 0> <1 0 1> 0.084 150.7
NdGaO3 (mp-3196) <0 1 0> <0 1 0> 0.089 302.1
ZnTe (mp-2176) <1 0 0> <1 0 1> 0.097 150.7
AlN (mp-661) <1 1 0> <0 1 0> 0.100 302.1
GaN (mp-804) <0 0 1> <0 1 0> 0.105 335.6
Al (mp-134) <1 1 0> <0 1 1> 0.105 256.3
CdWO4 (mp-19387) <0 0 1> <0 1 0> 0.109 302.1
CdS (mp-672) <1 1 0> <0 1 0> 0.119 100.7
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.126 257.3
LiF (mp-1138) <1 1 0> <0 1 1> 0.127 256.3
YAlO3 (mp-3792) <0 1 1> <0 1 0> 0.132 335.6
Mg (mp-153) <1 0 1> <0 1 0> 0.133 167.8
KCl (mp-23193) <1 0 0> <0 1 0> 0.142 201.4
Ni (mp-23) <1 1 0> <0 1 0> 0.142 335.6
KTaO3 (mp-3614) <1 1 0> <0 1 1> 0.144 256.3
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.155 167.8
SiC (mp-8062) <1 0 0> <0 1 0> 0.164 302.1
MgO (mp-1265) <1 1 0> <0 1 0> 0.166 234.9
KCl (mp-23193) <1 1 0> <0 1 1> 0.167 170.8
Si (mp-149) <1 1 0> <0 1 0> 0.191 302.1
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.191 302.1
CeO2 (mp-20194) <1 1 0> <0 1 0> 0.199 302.1
C (mp-48) <1 0 0> <0 1 0> 0.204 134.2
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.220 234.9
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.221 234.9
LiAlO2 (mp-3427) <1 1 1> <0 1 0> 0.223 268.5
BaF2 (mp-1029) <1 1 0> <0 1 1> 0.227 170.8
BaF2 (mp-1029) <1 0 0> <0 1 0> 0.233 201.4
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.237 257.3
YAlO3 (mp-3792) <1 0 1> <0 1 0> 0.242 335.6
BaTiO3 (mp-5986) <1 1 1> <0 1 0> 0.254 201.4
GaN (mp-804) <1 0 1> <0 1 0> 0.263 167.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
72 29 40 0 0 0
29 81 25 0 0 0
40 25 86 0 0 0
0 0 0 29 0 0
0 0 0 0 38 0
0 0 0 0 0 25
Compliance Tensor Sij (10-12Pa-1)
20.4 -4.9 -8 0 0 0
-4.9 14.7 -2 0 0 0
-8 -2 16 0 0 0
0 0 0 34.7 0 0
0 0 0 0 26.4 0
0 0 0 0 0 40.5
Shear Modulus GV
28 GPa
Bulk Modulus KV
47 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
47 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
47 GPa
Elastic Anisotropy
0.30
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
32
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Sr_sv In_d
Final Energy/Atom
-3.3777 eV
Corrected Energy
-40.5327 eV
-40.5327 eV = -40.5327 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 418178

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)