material

CeSi2Ir3
ID:

mp-13475
DOI:

10.17188/1189613

Tags: High pressure experimental phase Cerium iridium silicide (1/3/2)

Material Details

Final Magnetic Moment
-0.952 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
-0.923 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
12.90 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
Imma [74]
Hall
-I 2b 2
Point Group
mmm
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material

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.

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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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
LaAlO3 (mp-2920) <0 0 1> <0 1 0> 329.2
AlN (mp-661) <0 0 1> <0 1 0> 109.7
AlN (mp-661) <1 0 0> <0 0 1> 326.4
AlN (mp-661) <1 0 1> <1 1 1> 196.8
AlN (mp-661) <1 1 0> <1 0 0> 212.3
CeO2 (mp-20194) <1 0 0> <0 0 1> 122.4
CeO2 (mp-20194) <1 1 0> <0 1 0> 219.5
GaAs (mp-2534) <1 0 0> <0 0 1> 163.2
GaAs (mp-2534) <1 1 0> <0 1 1> 136.8
GaN (mp-804) <0 0 1> <0 0 1> 285.6
GaN (mp-804) <1 1 0> <0 0 1> 204.0
GaN (mp-804) <1 1 1> <0 0 1> 122.4
SiO2 (mp-6930) <1 0 0> <0 1 0> 54.9
SiO2 (mp-6930) <1 0 1> <0 1 0> 274.4
SiO2 (mp-6930) <1 1 0> <0 0 1> 244.8
KCl (mp-23193) <1 1 0> <1 1 0> 179.1
DyScO3 (mp-31120) <0 0 1> <0 0 1> 122.4
DyScO3 (mp-31120) <0 1 1> <1 0 0> 212.3
DyScO3 (mp-31120) <1 0 0> <0 1 1> 136.8
DyScO3 (mp-31120) <1 0 1> <0 1 0> 54.9
DyScO3 (mp-31120) <1 1 1> <0 0 1> 285.6
ZnSe (mp-1190) <1 0 0> <0 0 1> 163.2
ZnSe (mp-1190) <1 1 0> <0 1 1> 136.8
KTaO3 (mp-3614) <1 0 0> <1 1 1> 98.4
KTaO3 (mp-3614) <1 1 0> <0 1 1> 68.4
KTaO3 (mp-3614) <1 1 1> <0 1 0> 54.9
CdS (mp-672) <0 0 1> <0 1 0> 109.7
CdS (mp-672) <1 1 0> <0 0 1> 204.0
CdS (mp-672) <1 1 1> <0 0 1> 204.0
LiF (mp-1138) <1 0 0> <0 1 0> 164.6
LiF (mp-1138) <1 1 0> <1 0 0> 70.8
LiF (mp-1138) <1 1 1> <0 0 1> 285.6
Te2W (mp-22693) <0 0 1> <0 0 1> 244.8
YVO4 (mp-19133) <0 0 1> <0 0 1> 204.0
YVO4 (mp-19133) <1 0 0> <1 0 0> 141.5
YVO4 (mp-19133) <1 0 1> <1 0 0> 70.8
TePb (mp-19717) <1 1 0> <1 1 0> 179.1
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 329.2
BN (mp-984) <1 0 0> <0 0 1> 326.4
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 163.2
LiNbO3 (mp-3731) <1 1 1> <1 1 0> 268.7
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 122.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 122.4
MoS2 (mp-1434) <1 1 0> <0 0 1> 122.4
Al (mp-134) <1 0 0> <1 1 1> 98.4
Al (mp-134) <1 1 0> <0 1 1> 68.4
Al (mp-134) <1 1 1> <0 1 0> 54.9
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 204.0
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 109.7
LiGaO2 (mp-5854) <1 0 1> <0 1 1> 136.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

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Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ErSi2Rh3 (mp-8535) 0.2459 0.000 3
NaGe2Pd3 (mp-1095396) 0.5237 0.000 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Si Ce Ir
Final Energy/Atom
-8.1522 eV
Corrected Energy
-97.8266 eV
-97.8266 eV = -97.8266 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 79221
Submitted by
User remarks:
  • High pressure experimental phase
  • Cerium iridium silicide (1/3/2)

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)