material

Y2Cl3
ID:

mp-27678
DOI:

10.17188/1201879

Tags: Yttrium chloride (2/3)

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
-2.205 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
3.43 g/cm3

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

Decomposes To
Stable
Band Gap
0.778 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

Electronic Structure

Topological data for ICSD ID 23337 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations
Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

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]
LiF (mp-1138) <1 0 0> <1 0 1> 0.010 264.5
MgAl2O4 (mp-3536) <1 0 0> <1 0 1> 0.010 264.5
Ge (mp-32) <1 0 0> <1 0 1> 0.013 264.5
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.015 183.4
SiC (mp-11714) <0 0 1> <1 0 0> 0.015 280.3
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.016 305.6
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.016 183.4
SiC (mp-7631) <0 0 1> <1 0 0> 0.016 280.3
LaF3 (mp-905) <1 0 1> <1 0 0> 0.017 280.3
GaAs (mp-2534) <1 0 0> <1 0 1> 0.024 264.5
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.026 183.4
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.027 183.4
LiNbO3 (mp-3731) <0 0 1> <0 1 0> 0.028 142.4
GaN (mp-804) <1 0 0> <1 0 0> 0.028 200.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.028 160.1
C (mp-48) <0 0 1> <1 0 0> 0.029 200.2
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.030 122.2
SiC (mp-11714) <1 0 1> <1 0 0> 0.033 160.1
Mg (mp-153) <0 0 1> <1 0 -1> 0.034 269.4
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.034 264.5
LiTaO3 (mp-3666) <0 0 1> <0 1 0> 0.034 142.4
Te2W (mp-22693) <0 1 0> <1 0 0> 0.035 160.1
Fe2O3 (mp-24972) <1 0 0> <1 0 -1> 0.035 215.5
SiC (mp-7631) <1 0 1> <1 0 0> 0.037 240.2
AlN (mp-661) <1 1 1> <1 0 0> 0.060 280.3
Cu (mp-30) <1 1 0> <1 0 0> 0.061 240.2
MoS2 (mp-1434) <0 0 1> <1 0 -1> 0.067 269.4
GaAs (mp-2534) <1 1 0> <0 0 1> 0.067 183.4
WS2 (mp-224) <0 0 1> <1 0 -1> 0.067 269.4
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.068 183.4
Mg (mp-153) <1 0 0> <1 0 0> 0.068 200.2
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.073 320.3
Ge (mp-32) <1 1 0> <0 0 1> 0.073 183.4
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.073 200.2
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.074 305.6
CdS (mp-672) <1 0 1> <1 0 0> 0.075 160.1
LiTaO3 (mp-3666) <1 0 0> <1 0 -1> 0.078 215.5
TeO2 (mp-2125) <0 0 1> <1 0 1> 0.079 264.5
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.081 280.3
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.082 183.4
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.083 264.5
GaP (mp-2490) <1 1 0> <1 0 -1> 0.083 215.5
CaF2 (mp-2741) <1 1 0> <1 0 -1> 0.084 215.5
InAs (mp-20305) <1 0 0> <0 0 1> 0.084 305.6
C (mp-48) <1 0 0> <1 0 1> 0.084 176.4
Cu (mp-30) <1 0 0> <1 0 1> 0.084 264.5
Ag (mp-124) <1 1 0> <1 0 -1> 0.086 269.4
GaSe (mp-1943) <1 0 1> <1 0 0> 0.089 280.3
ZnO (mp-2133) <1 0 1> <1 0 -1> 0.091 215.5
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.091 305.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
34 14 15 0 17 0
14 66 14 0 6 0
15 14 30 0 15 0
0 0 0 10 0 3
17 6 15 0 17 0
0 0 0 3 0 19
Compliance Tensor Sij (10-12Pa-1)
63.4 -8.6 4.4 0 -64.6 0
-8.6 18 -9 0 10 0
4.4 -9 63.6 0 -56.9 0
0 0 0 108.5 0 -15.1
-64.6 10 -56.9 0 170.1 0
0 0 0 -15.1 0 55.6
Shear Modulus GV
15 GPa
Bulk Modulus KV
24 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
8 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
16 GPa
Elastic Anisotropy
4.95
Poisson's Ratio
0.20

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
5.81 0.00 0.84
0.00 8.62 0.00
0.84 0.00 5.16
Dielectric Tensor εij (total)
9.83 0.00 2.20
0.00 11.77 0.00
2.20 0.00 8.01
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
6.53
Polycrystalline dielectric constant εpoly
(total)
9.87
Refractive Index n
2.56
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Gd2Cl3 (mp-656152) 0.3899 0.001 2
Gd2Br3 (mp-618813) 0.2327 0.010 2
Gd2Cl3 (mp-1078829) 0.4302 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: Y_sv Cl
Final Energy/Atom
-5.5447 eV
Corrected Energy
-55.4469 eV
-55.4469 eV = -55.4469 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 23337
Submitted by
User remarks:
  • Yttrium chloride (2/3)

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)