material

Ca3(SiIr)4

ID:

mp-11176

DOI:

10.17188/1187612


Tags: High pressure experimental phase Calcium iridium silicide (3/4/4)

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
Non-magnetic
Formation Energy / Atom
-0.865 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
7.95 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
I43m [217]
Hall
I 4 2 3
Point Group
43m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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]
ZnO (mp-2133) <0 0 1> <1 1 1> 0.000 290.5
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.004 279.6
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.017 55.9
ZnO (mp-2133) <1 0 0> <1 0 0> 0.021 279.6
Cu (mp-30) <1 1 0> <1 1 0> 0.031 316.3
Cu (mp-30) <1 0 0> <1 0 0> 0.031 223.7
Ag (mp-124) <1 0 0> <1 0 0> 0.034 223.7
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.044 290.5
Mg (mp-153) <1 0 0> <1 0 0> 0.044 167.7
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.046 316.3
Al (mp-134) <1 0 0> <1 0 0> 0.058 279.6
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.071 158.1
Ni (mp-23) <1 1 0> <1 1 0> 0.080 158.1
Ni (mp-23) <1 0 0> <1 0 0> 0.082 111.8
C (mp-66) <1 1 1> <1 1 1> 0.083 290.5
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.090 316.3
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.103 290.5
Au (mp-81) <1 0 0> <1 0 0> 0.115 223.7
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.120 223.7
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.120 96.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.129 279.6
LaF3 (mp-905) <1 1 0> <1 0 0> 0.134 279.6
Cu (mp-30) <1 1 1> <1 1 1> 0.162 290.5
GaN (mp-804) <1 0 0> <1 0 0> 0.172 167.7
LiF (mp-1138) <1 0 0> <1 0 0> 0.173 279.6
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.179 55.9
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.186 237.2
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.196 111.8
GaN (mp-804) <0 0 1> <1 1 0> 0.200 316.3
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.208 79.1
InP (mp-20351) <1 0 0> <1 0 0> 0.211 279.6
GaN (mp-804) <1 1 0> <1 1 0> 0.214 237.2
InSb (mp-20012) <1 0 0> <1 0 0> 0.238 223.7
Ni (mp-23) <1 1 1> <1 1 0> 0.240 316.3
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.246 223.7
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.247 158.1
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.251 111.8
LiTaO3 (mp-3666) <1 0 0> <1 1 1> 0.263 290.5
CdTe (mp-406) <1 0 0> <1 0 0> 0.276 223.7
PbS (mp-21276) <1 1 1> <1 1 0> 0.287 316.3
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.296 290.5
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.301 279.6
TiO2 (mp-390) <1 0 1> <1 1 0> 0.337 79.1
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.361 237.2
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.372 79.1
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.374 279.6
ZnO (mp-2133) <1 1 0> <1 1 0> 0.394 237.2
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.397 279.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.414 55.9
TiO2 (mp-390) <0 0 1> <1 1 1> 0.450 290.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
207 94 94 0 0 0
94 207 94 0 0 0
94 94 207 0 0 0
0 0 0 48 0 0
0 0 0 0 48 0
0 0 0 0 0 48
Compliance Tensor Sij (10-12Pa-1)
6.7 -2.1 -2.1 0 0 0
-2.1 6.7 -2.1 0 0 0
-2.1 -2.1 6.7 0 0 0
0 0 0 20.7 0 0
0 0 0 0 20.7 0
0 0 0 0 0 20.7
Shear Modulus GV
52 GPa
Bulk Modulus KV
132 GPa
Shear Modulus GR
51 GPa
Bulk Modulus KR
132 GPa
Shear Modulus GVRH
51 GPa
Bulk Modulus KVRH
132 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr3(SnIr)4 (mp-22418) 0.4323 0.000 3
Ca3(GeIr)4 (mp-1095240) 0.2315 0.000 3
Sr3(GaIr)4 (mp-1095369) 0.3909 0.000 3
Na3(GePt)4 (mp-21199) 0.0353 0.000 3
Eu3(GeIr)4 (mp-1095238) 0.2863 0.000 3
EuIn2(GeIr)4 (mp-1095411) 0.7360 0.000 4
Na3Sr3GaP4 (mp-10096) 0.7304 0.000 4
Na3Sr3GaAs4 (mp-10097) 0.7183 0.000 4
EuGa2 (mp-917274) 0.7388 0.003 2
BaIn2 (mp-22141) 0.6991 0.000 2
SrAl2 (mp-22318) 0.7423 0.000 2
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
None
U Values
--
Pseudopotentials
VASP PAW: Si Ca_sv Ir
Final Energy/Atom
-6.6128 eV
Corrected Energy
-72.7413 eV
-72.7413 eV = -72.7413 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 95788
Submitted by
User remarks:
  • High pressure experimental phase
  • Calcium iridium silicide (3/4/4)

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)