material

SrIn4Pd

ID:

mp-19991

DOI:

10.17188/1195169


Tags: Strontium palladium 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
-0.469 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
7.10 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]
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.003 175.8
SiC (mp-7631) <1 0 0> <0 1 0> 0.015 140.6
CdWO4 (mp-19387) <1 0 0> <0 1 0> 0.018 281.2
TiO2 (mp-390) <1 0 1> <0 1 0> 0.019 316.4
Cu (mp-30) <1 0 0> <0 1 0> 0.020 351.5
SiC (mp-8062) <1 1 0> <0 1 0> 0.030 246.1
Te2Mo (mp-602) <1 1 0> <0 1 0> 0.040 281.2
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.041 351.5
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.042 351.5
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.047 316.4
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.063 264.7
SiC (mp-7631) <0 0 1> <0 1 1> 0.076 175.2
TiO2 (mp-390) <0 0 1> <0 1 0> 0.076 175.8
SiC (mp-11714) <0 0 1> <0 1 1> 0.079 175.2
CdWO4 (mp-19387) <0 1 1> <0 1 0> 0.082 281.2
ZrO2 (mp-2858) <1 1 0> <0 1 0> 0.085 316.4
ZrO2 (mp-2858) <1 0 0> <0 1 0> 0.086 316.4
Mg (mp-153) <1 0 1> <0 1 0> 0.087 281.2
BN (mp-984) <1 1 0> <1 0 0> 0.087 132.4
NaCl (mp-22862) <1 1 0> <0 1 0> 0.087 316.4
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.088 137.0
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.094 316.4
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.096 264.7
CeO2 (mp-20194) <1 1 0> <0 1 0> 0.100 210.9
Si (mp-149) <1 1 0> <0 1 0> 0.100 210.9
ZnO (mp-2133) <0 0 1> <0 1 0> 0.105 351.5
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.105 264.7
AlN (mp-661) <1 1 1> <0 1 0> 0.122 316.4
ZnO (mp-2133) <1 0 1> <0 1 0> 0.123 175.8
ZrO2 (mp-2858) <1 1 -1> <0 1 0> 0.123 316.4
AlN (mp-661) <1 0 0> <0 1 0> 0.127 140.6
ZnO (mp-2133) <1 1 1> <0 1 0> 0.128 281.2
Ga2O3 (mp-886) <1 0 1> <0 1 0> 0.131 140.6
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.132 316.4
GaSb (mp-1156) <1 0 0> <1 0 1> 0.142 154.8
CdSe (mp-2691) <1 0 0> <1 0 1> 0.143 154.8
MgF2 (mp-1249) <1 1 1> <0 1 0> 0.145 210.9
PbSe (mp-2201) <1 0 0> <1 0 1> 0.146 154.8
LaAlO3 (mp-2920) <0 0 1> <0 1 1> 0.148 175.2
SiC (mp-7631) <1 0 1> <0 1 0> 0.152 140.6
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.158 160.4
Te2W (mp-22693) <0 1 0> <1 0 0> 0.159 264.7
BN (mp-984) <1 0 1> <0 1 0> 0.165 246.1
SiC (mp-8062) <1 0 0> <1 0 1> 0.170 154.8
Ga2O3 (mp-886) <1 0 -1> <0 1 0> 0.171 351.5
AlN (mp-661) <0 0 1> <0 1 0> 0.185 281.2
C (mp-66) <1 0 0> <0 1 0> 0.187 351.5
MgF2 (mp-1249) <0 0 1> <0 1 1> 0.188 87.6
ZnTe (mp-2176) <1 0 0> <1 0 1> 0.194 154.8
CeO2 (mp-20194) <1 0 0> <0 1 0> 0.196 175.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
67 29 43 0 0 0
29 88 25 0 0 0
43 25 84 0 0 0
0 0 0 22 0 0
0 0 0 0 36 0
0 0 0 0 0 21
Compliance Tensor Sij (10-12Pa-1)
24.3 -5 -11.1 0 0 0
-5 13.4 -1.4 0 0 0
-11.1 -1.4 18 0 0 0
0 0 0 46 0 0
0 0 0 0 28 0
0 0 0 0 0 47.9
Shear Modulus GV
25 GPa
Bulk Modulus KV
48 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
48 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
48 GPa
Elastic Anisotropy
0.51
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
32
U Values
--
Pseudopotentials
VASP PAW: Sr_sv Pd In_d
Final Energy/Atom
-3.4264 eV
Corrected Energy
-41.1167 eV
-41.1167 eV = -41.1167 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 418179

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)