material

YCl3

ID:

mp-27455

DOI:

10.17188/1201679


Tags: Yttrium chloride

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
-2.728 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
2.30 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
4.930 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 ↑ ↓

  • 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]
Al (mp-134) <1 0 0> <1 0 -1> 0.000 98.0
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.001 326.2
WS2 (mp-224) <0 0 1> <0 1 0> 0.001 326.2
BN (mp-984) <0 0 1> <0 0 1> 0.001 169.7
Mg (mp-153) <0 0 1> <0 1 0> 0.001 326.2
Cu (mp-30) <1 0 0> <1 0 -1> 0.001 195.9
KTaO3 (mp-3614) <1 0 0> <1 0 -1> 0.001 98.0
Ni (mp-23) <1 1 0> <0 1 0> 0.002 139.8
Ge (mp-32) <1 0 0> <0 1 0> 0.002 233.0
AlN (mp-661) <1 0 1> <0 1 0> 0.002 233.0
C (mp-48) <1 0 0> <0 1 0> 0.003 326.2
GaN (mp-804) <0 0 1> <0 0 1> 0.003 169.7
LiF (mp-1138) <1 0 0> <0 1 0> 0.003 233.0
CdTe (mp-406) <1 1 0> <0 1 0> 0.004 186.4
GaAs (mp-2534) <1 0 0> <0 1 0> 0.004 233.0
Al (mp-134) <1 1 0> <0 1 0> 0.004 46.6
InSb (mp-20012) <1 1 0> <0 1 0> 0.005 186.4
LiF (mp-1138) <1 1 1> <0 1 0> 0.006 233.0
Fe3O4 (mp-19306) <1 0 0> <1 0 -1> 0.006 293.9
ZnSe (mp-1190) <1 0 0> <0 1 0> 0.006 233.0
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.006 233.0
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.007 233.0
MgF2 (mp-1249) <1 0 0> <1 1 -1> 0.007 217.0
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.007 326.2
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.007 233.0
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.009 46.6
MgF2 (mp-1249) <1 1 0> <0 1 0> 0.012 186.4
NaCl (mp-22862) <1 1 1> <0 0 1> 0.013 169.7
TiO2 (mp-2657) <0 0 1> <0 1 1> 0.014 193.6
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.015 139.4
MgO (mp-1265) <1 0 0> <1 0 -1> 0.016 293.9
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.017 254.5
TiO2 (mp-390) <1 0 0> <0 1 0> 0.018 326.2
Al2O3 (mp-1143) <1 0 0> <0 1 0> 0.018 186.4
TePb (mp-19717) <1 1 0> <0 1 0> 0.018 186.4
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.022 169.7
Te2Mo (mp-602) <1 0 0> <0 1 0> 0.022 279.6
GdScO3 (mp-5690) <1 1 0> <1 0 -1> 0.022 195.9
CdS (mp-672) <1 0 1> <0 1 0> 0.022 326.2
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.023 326.2
LiF (mp-1138) <1 1 0> <0 1 0> 0.024 46.6
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.024 256.6
GaN (mp-804) <1 0 0> <0 1 0> 0.024 186.4
CdWO4 (mp-19387) <0 1 0> <0 1 1> 0.024 290.4
MgAl2O4 (mp-3536) <1 1 0> <0 1 0> 0.027 93.2
LiAlO2 (mp-3427) <1 1 1> <0 1 0> 0.027 326.2
MgO (mp-1265) <1 1 0> <0 0 1> 0.029 254.5
NdGaO3 (mp-3196) <1 0 1> <0 1 0> 0.031 326.2
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.033 326.2
PbS (mp-21276) <1 0 0> <1 0 -1> 0.033 293.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
4 0 0 0 0 0
0 25 14 0 -0 0
0 14 25 0 0 0
0 0 0 5 0 0
0 -0 0 0 0 0
0 0 0 0 0 0
Compliance Tensor Sij (10-12Pa-1)
279 1.9 -5.7 0 -109.8 0
1.9 57.1 -31.4 0 19.4 0
-5.7 -31.4 57.7 0 -12.3 0
0 0 0 188.3 0 -38.7
-109.8 19.4 -12.3 0 2238.5 0
0 0 0 -38.7 0 4083.9
Shear Modulus GV
4 GPa
Bulk Modulus KV
9 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
6 GPa
Elastic Anisotropy
24.07
Poisson's Ratio
0.33

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.38 -0.13 -0.00
-0.13 2.70 -0.00
-0.00 -0.00 2.75
Dielectric Tensor εij (total)
3.28 -0.89 -0.01
-0.89 5.58 -0.02
-0.01 -0.02 5.90
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.61
Polycrystalline dielectric constant εpoly
(total)
4.92
Refractive Index n
1.62
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
63
U Values
--
Pseudopotentials
VASP PAW: Cl Y_sv
Final Energy/Atom
-5.2852 eV
Corrected Energy
-42.2817 eV
-42.2817 eV = -42.2817 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 15684

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)