material

ZrCl3
ID:

mp-569391
DOI:

10.17188/1275075

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.
Tags: High pressure experimental phase Zirconium chloride(1/3) - supercell

Material Details

Final Magnetic Moment
-2.030 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
-2.118 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.064 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
2.91 g/cm3

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

Decomposes To
ZrCl3
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
P31m [162]
Hall
-P 3 2
Point Group
3m
Crystal System
trigonal

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]
KP(HO2)2 (mp-23959) <1 0 1> <0 0 1> -1.091 135.6
MoS2 (mp-1434) <1 1 0> <0 0 1> -0.984 237.4
TiO2 (mp-390) <0 0 1> <0 0 1> -0.886 169.5
KP(HO2)2 (mp-23959) <1 1 0> <0 0 1> -0.592 135.6
NdGaO3 (mp-3196) <1 1 0> <0 0 1> -0.558 305.2
LiGaO2 (mp-5854) <0 0 1> <0 0 1> -0.541 169.5
Ni (mp-23) <1 0 0> <0 0 1> -0.451 305.2
YAlO3 (mp-3792) <1 0 0> <0 0 1> -0.410 237.4
CsI (mp-614603) <1 0 0> <0 0 1> -0.371 305.2
ZrO2 (mp-2858) <0 1 0> <0 0 1> -0.353 169.5
CeO2 (mp-20194) <1 1 0> <0 0 1> -0.188 169.5
Si (mp-149) <1 1 0> <0 0 1> -0.185 169.5
SiC (mp-8062) <1 0 0> <0 0 1> -0.180 169.5
SrTiO3 (mp-4651) <1 1 0> <0 0 1> -0.175 305.2
LiF (mp-1138) <1 0 0> <1 0 1> -0.159 268.7
MgF2 (mp-1249) <1 1 1> <0 0 1> -0.154 271.3
Ge (mp-32) <1 0 0> <1 0 1> -0.150 268.7
GaAs (mp-2534) <1 0 0> <1 0 1> -0.133 268.7
ZnSe (mp-1190) <1 0 0> <1 0 1> -0.119 268.7
MgO (mp-1265) <1 0 0> <0 0 1> -0.093 271.3
DyScO3 (mp-31120) <0 1 0> <0 0 1> -0.063 169.5
ZrO2 (mp-2858) <1 0 0> <0 0 1> -0.062 169.5
KCl (mp-23193) <1 0 0> <0 0 1> -0.060 203.4
Cu (mp-30) <1 0 0> <0 0 1> -0.058 271.3
DyScO3 (mp-31120) <0 0 1> <0 0 1> -0.053 305.2
ZnO (mp-2133) <1 1 0> <1 1 1> -0.036 239.3
GaP (mp-2490) <1 1 0> <0 0 1> -0.036 169.5
ZnTe (mp-2176) <1 1 0> <1 1 1> -0.035 159.5
InAs (mp-20305) <1 1 0> <1 1 1> -0.035 159.5
C (mp-48) <0 0 1> <1 0 1> -0.024 268.7
SiC (mp-7631) <1 1 0> <0 0 1> -0.021 169.5
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 1> -0.020 159.5
YAlO3 (mp-3792) <0 0 1> <0 0 1> -0.012 169.5
SrTiO3 (mp-4651) <0 0 1> <1 1 0> -0.012 216.6
NdGaO3 (mp-3196) <0 1 0> <0 0 1> -0.011 169.5
BaTiO3 (mp-5986) <1 0 0> <1 0 1> -0.010 322.4
PbSe (mp-2201) <1 0 0> <0 0 1> -0.009 271.3
Au (mp-81) <1 1 0> <1 0 1> -0.009 322.4
Ga2O3 (mp-886) <1 0 1> <1 1 1> -0.009 319.0
GaTe (mp-542812) <1 0 0> <0 0 1> -0.005 135.6
GaSb (mp-1156) <1 0 0> <0 0 1> -0.003 271.3
TiO2 (mp-2657) <1 0 1> <1 0 0> -0.003 333.5
BN (mp-984) <1 1 1> <1 0 1> -0.001 268.7
Ag (mp-124) <1 1 0> <1 0 1> -0.000 214.9
AlN (mp-661) <0 0 1> <0 0 1> 0.000 33.9
AlN (mp-661) <1 1 0> <1 1 0> 0.000 216.6
AlN (mp-661) <1 0 0> <1 0 0> 0.000 125.0
InSb (mp-20012) <1 1 0> <1 0 0> 0.001 125.0
Cu (mp-30) <1 1 0> <1 0 0> 0.001 166.7
CdTe (mp-406) <1 1 0> <1 0 0> 0.001 125.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
8 51 -0 0 4 0
51 8 -0 0 -4 0
-0 -0 3 0 0 0
0 0 0 -0 0 -4
4 -4 0 0 -0 0
0 0 0 -4 0 -21
Compliance Tensor Sij (10-12Pa-1)
15.9 0.8 0.6 0 212.2 0
0.8 15.9 0.6 0 -212.2 0
0.6 0.6 396.7 0 0 0
0 0 0 2338.6 0 -424.3
212.2 -212.2 0 0 2338.6 0
0 0 0 -424.3 0 30.2
Shear Modulus GV
-6 GPa
Bulk Modulus KV
14 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
-3 GPa
Bulk Modulus KVRH
8 GPa
Elastic Anisotropy
-34.37
Poisson's Ratio
0.70

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr5(IrO3)6 (mp-766034) 0.7426 0.041 3
ZrFeCl6 (mp-28208) 0.5384 0.020 3
HfFeCl6 (mp-28220) 0.6267 0.012 3
BaUI6 (mp-574430) 0.5689 0.000 3
ZrCl3 (mp-685155) 0.0952 0.068 2
TiCl3 (mp-23275) 0.3667 0.028 2
TiCl3 (mp-567330) 0.3744 0.028 2
TiCl3 (mp-568230) 0.3617 0.028 2
TiBr3 (mp-571065) 0.3257 0.002 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: Zr_sv Cl
Final Energy/Atom
-5.1948 eV
Corrected Energy
-41.5588 eV
-41.5588 eV = -41.5588 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 43292
Submitted by
User remarks:
  • High pressure experimental phase
  • Zirconium chloride(1/3) - supercell

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)