material

YCI

ID:

mp-23062

DOI:

10.17188/1199207


Tags: High pressure experimental phase Yttrium iodide carbide (2/2/2) Yttrium carbide iodide (2/2/2)

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
NM
Formation Energy / Atom
-0.863 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
4.90 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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]
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.004 229.6
Al (mp-134) <1 1 1> <1 1 1> 0.004 284.2
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.004 211.0
Ga2O3 (mp-886) <0 1 0> <1 1 1> 0.005 284.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.007 337.6
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.007 295.4
LiGaO2 (mp-5854) <0 1 1> <1 0 -1> 0.009 346.9
BN (mp-984) <1 1 1> <1 0 0> 0.010 168.8
CdS (mp-672) <1 1 1> <1 0 0> 0.010 211.0
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.011 295.4
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.012 284.2
LiTaO3 (mp-3666) <0 0 1> <1 0 1> 0.014 209.9
Au (mp-81) <1 1 1> <1 0 1> 0.015 209.9
C (mp-48) <1 1 0> <1 0 -1> 0.015 99.1
SiC (mp-8062) <1 0 0> <0 1 1> 0.016 251.9
MgO (mp-1265) <1 1 0> <0 0 1> 0.017 229.6
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.017 315.7
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.018 315.7
Cu (mp-30) <1 0 0> <1 0 0> 0.018 211.0
Al (mp-134) <1 1 0> <1 0 -1> 0.020 297.3
KCl (mp-23193) <1 1 1> <1 0 1> 0.020 209.9
LiNbO3 (mp-3731) <0 0 1> <1 0 1> 0.021 209.9
CdS (mp-672) <1 1 0> <0 0 1> 0.023 200.9
Ag (mp-124) <1 1 1> <1 0 1> 0.025 209.9
AlN (mp-661) <1 0 1> <0 1 0> 0.026 236.7
TiO2 (mp-390) <1 1 0> <1 0 0> 0.027 211.0
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.034 211.0
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.037 209.9
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.041 314.8
Mg (mp-153) <1 0 0> <0 0 1> 0.046 200.9
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.050 209.9
GaP (mp-2490) <1 0 0> <1 0 1> 0.051 209.9
Mg (mp-153) <1 1 1> <1 0 0> 0.052 295.4
C (mp-48) <1 0 0> <0 0 1> 0.052 57.4
KCl (mp-23193) <1 1 0> <1 0 0> 0.054 168.8
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.055 314.8
C (mp-48) <0 0 1> <0 0 1> 0.056 143.5
Te2Mo (mp-602) <0 0 1> <1 0 1> 0.058 209.9
NdGaO3 (mp-3196) <1 1 0> <1 0 -1> 0.058 297.3
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.059 211.0
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 0.059 209.9
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.062 315.7
Au (mp-81) <1 0 0> <0 0 1> 0.064 315.7
CdS (mp-672) <1 0 1> <0 0 1> 0.068 229.6
CdS (mp-672) <1 0 0> <1 1 1> 0.068 284.2
Mg (mp-153) <1 1 0> <1 0 0> 0.070 295.4
NdGaO3 (mp-3196) <1 1 1> <1 0 1> 0.071 209.9
CsI (mp-614603) <1 0 0> <1 0 1> 0.073 314.8
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.075 200.9
Mg (mp-153) <1 0 1> <1 0 -1> 0.076 148.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
9 2 1 0 0 0
2 86 9 0 -1 0
1 9 67 0 3 0
0 0 0 13 0 -0
0 -1 3 0 1 0
0 0 0 -0 0 0
Compliance Tensor Sij (10-12Pa-1)
118.9 -3.1 1.4 0 -47.4 0
-3.1 12.3 -2.7 0 21.5 0
1.4 -2.7 17.8 0 -52.7 0
0 0 0 91.9 0 635.1
-47.4 21.5 -52.7 0 1042.6 0
0 0 0 635.1 0 23744
Shear Modulus GV
13 GPa
Bulk Modulus KV
21 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
7 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
14 GPa
Elastic Anisotropy
320.71
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaCO3 (mp-641635) 0.6955 1.369 3
TbCBr (mp-1025023) 0.2291 0.000 3
GdCBr (mp-28755) 0.2020 0.000 3
GdCBr (mp-567572) 0.2138 0.000 3
YCBr (mp-643367) 0.2061 0.000 3
LuH2ClO2 (mp-976349) 0.7099 0.000 4
LaO3 (mp-684706) 0.7239 0.499 2
H3S (mp-1063678) 0.7198 0.522 2
SbCl3 (mp-22872) 0.6640 0.000 2
BiCl3 (mp-22908) 0.7145 0.000 2
H3S (mp-1097767) 0.7053 0.517 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: C Y_sv I
Final Energy/Atom
-6.6001 eV
Corrected Energy
-39.6007 eV
-39.6007 eV = -39.6007 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 400298
  • 153860
  • 153861
  • 153862
Submitted by
User remarks:
  • Yttrium iodide carbide (2/2/2)

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)