material

ZrCl3

ID:

mp-569391

DOI:

10.17188/1275075

Warnings: [?]
  1. Large change in c lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: Zirconium chloride(1/3) - supercell

Material Details

Final Magnetic Moment
2.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-2.117 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 ↑ ↓

  • 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:
Stiffness Tensor Cij (GPa)
9 51 -0 -0 4 0
51 9 -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)
18.2 -1.5 0.6 0 237.4 0
-1.5 18.2 0.6 0 -237.4 0
0.6 0.6 396.6 0 0 0
0 0 0 2617.1 0 -474.9
237.4 -237.4 0 0 2617.1 0
0 0 0 -474.9 0 39.4
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
-38.19
Poisson's Ratio
0.70

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
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


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ICSD IDs
  • 43292

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)