material

ZrCl3

ID:

mp-22871

DOI:

10.17188/1199038

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

Tags: High pressure experimental phase Zirconium(III) 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
-2.181 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 ↑ ↓

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]
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TiCl3 (mp-571143) 0.1315 0.000 2
RuCl3 (mp-568799) 0.1586 0.003 2
RuCl3 (mp-22850) 0.1157 0.002 2
RuBr3 (mp-22892) 0.0983 0.002 2
NbI3 (mp-570722) 0.0630 0.047 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 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
  • 23163
  • 32702
Submitted by
User remarks:
  • High pressure experimental phase
  • Zirconium(III) 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)