material

YCI

ID:

mp-23062

DOI:

10.17188/1199207


Tags: High pressure experimental phase Yttrium carbide iodide (2/2/2) Yttrium iodide carbide (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
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
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 -5.4 0 -3001.5
-47.4 21.5 -52.7 0 1042.5 0
0 0 0 -3001.5 0 -112204.3
Shear Modulus GV
13 GPa
Bulk Modulus KV
21 GPa
Shear Modulus GR
-0 GPa
Bulk Modulus KR
7 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
14 GPa
Elastic Anisotropy
-1434.59
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 0.501 2
SbCl3 (mp-22872) 0.6640 0.000 2
BiCl3 (mp-22908) 0.7145 0.000 2
H3S (mp-1097767) 0.7053 0.496 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:
  • High pressure experimental phase
  • 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)