material

YCl3

ID:

mp-27455

DOI:

10.17188/1201679

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

Tags: High pressure experimental phase 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
Non-magnetic
Formation Energy / Atom
-2.729 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 ↑ ↓

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]
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
K2PtS15 (mp-652663) 0.7432 0.000 3
ZrFeCl6 (mp-28208) 0.2909 0.020 3
HfFeCl6 (mp-28220) 0.2315 0.012 3
BaUI6 (mp-574430) 0.6211 0.000 3
RbGeIO6 (mp-549697) 0.6265 0.000 4
KNiIO6 (mp-557733) 0.7214 0.000 4
FeCl3 (mp-23204) 0.1656 0.096 2
ScCl3 (mp-23309) 0.1701 0.000 2
IrCl3 (mp-568208) 0.1819 0.002 2
FeBr3 (mp-917564) 0.1699 0.000 2
FeBr3 (mp-23232) 0.1577 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: 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
Submitted by
User remarks:
  • High pressure experimental phase
  • Yttrium chloride

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)