material

ZrCl3

ID:

mp-22871

DOI:

10.17188/1199038


Tags: Zirconium(III) chloride Zirconium(III) chloride - beta

Material Details

Final Magnetic Moment
-0.002 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
-2.181 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
2.56 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
P63/mcm [193]
Hall
-P 6c 2
Point Group
6/mmm
Crystal System
hexagonal

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]
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.000 126.0
Cu (mp-30) <1 1 1> <0 0 1> 0.000 294.0
NaCl (mp-22862) <1 1 1> <0 0 1> 0.000 168.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.000 168.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.000 168.0
MgO (mp-1265) <1 1 1> <0 0 1> 0.000 126.0
Mg (mp-153) <0 0 1> <0 0 1> 0.001 168.0
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.001 126.0
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.001 336.0
BN (mp-984) <0 0 1> <0 0 1> 0.001 168.0
CdS (mp-672) <0 0 1> <0 0 1> 0.002 294.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.002 126.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.002 126.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.003 294.0
Ni (mp-23) <1 1 0> <0 0 1> 0.003 210.0
GaN (mp-804) <0 0 1> <0 0 1> 0.003 168.0
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.004 294.2
GaAs (mp-2534) <1 0 0> <1 1 0> 0.004 294.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.004 294.0
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.004 168.0
AlN (mp-661) <0 0 1> <1 1 0> 0.004 294.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.004 294.0
TePb (mp-19717) <1 1 1> <0 0 1> 0.005 294.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.005 294.0
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.005 336.0
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.005 220.7
CdS (mp-672) <1 1 0> <0 0 1> 0.006 252.0
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.007 168.0
Mg (mp-153) <1 0 1> <0 0 1> 0.007 210.0
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.008 168.0
C (mp-66) <1 1 1> <0 0 1> 0.008 294.0
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.008 252.0
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.009 294.0
GaAs (mp-2534) <1 1 1> <0 0 1> 0.009 168.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.010 168.0
GaN (mp-804) <1 0 1> <0 0 1> 0.010 210.0
Ge (mp-32) <1 0 0> <1 1 0> 0.011 294.2
CeO2 (mp-20194) <1 0 0> <1 1 0> 0.011 147.1
BN (mp-984) <1 0 0> <1 1 0> 0.011 294.2
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.012 339.7
Si (mp-149) <1 0 0> <1 1 0> 0.012 147.1
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.013 297.3
CdS (mp-672) <1 0 1> <1 1 0> 0.013 294.2
Ge (mp-32) <1 1 1> <0 0 1> 0.013 168.0
C (mp-48) <0 0 1> <1 0 1> 0.014 238.9
C (mp-66) <1 0 0> <0 0 1> 0.014 126.0
C (mp-48) <1 0 1> <0 0 1> 0.015 294.0
Au (mp-81) <1 0 0> <0 0 1> 0.015 210.0
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.015 220.7
Te2W (mp-22693) <0 1 0> <0 0 1> 0.016 210.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
3 1 2 0 0 0
1 3 2 0 0 0
2 2 77 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 1
Compliance Tensor Sij (10-12Pa-1)
482.3 -195.5 -6 0 0 0
-195.5 482.3 -6 0 0 0
-6 -6 13.2 0 0 0
0 0 0 2673.4 0 0
0 0 0 0 2673.4 0
0 0 0 0 0 1355.6
Shear Modulus GV
6 GPa
Bulk Modulus KV
10 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
6 GPa
Elastic Anisotropy
45.34
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Cl Zr_sv
Final Energy/Atom
-5.2586 eV
Corrected Energy
-42.0691 eV
-42.0691 eV = -42.0691 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 23944
  • 35315
  • 32702
  • 23163

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)