material

ZrCl
ID:

mp-27440
DOI:

10.17188/1201654

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
Tags: Zirconium(I) 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
NM
Formation Energy / Atom
-1.577 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
4.13 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 868 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR†
* Topological insulator
† Split 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 ↑ ↓

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]
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.000 268.6
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.000 196.3
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.006 196.3
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.007 196.3
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.010 330.6
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.013 176.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.014 124.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.014 124.0
InP (mp-20351) <1 0 0> <1 1 0> 0.014 176.9
Al (mp-134) <1 1 1> <0 0 1> 0.029 196.3
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.031 278.9
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.032 289.2
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.033 278.9
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.036 155.0
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.039 320.2
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.047 340.9
SiC (mp-8062) <1 1 1> <0 0 1> 0.054 134.3
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.055 216.9
KCl (mp-23193) <1 1 0> <0 0 1> 0.056 289.2
CdS (mp-672) <1 0 0> <1 0 0> 0.058 204.2
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.059 320.2
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.061 278.9
TiO2 (mp-390) <1 0 0> <0 0 1> 0.061 185.9
SiC (mp-11714) <1 0 1> <0 0 1> 0.062 258.3
InAs (mp-20305) <1 1 1> <0 0 1> 0.066 196.3
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.068 330.6
Au (mp-81) <1 1 0> <0 0 1> 0.076 124.0
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.076 204.2
MgO (mp-1265) <1 1 1> <0 0 1> 0.078 31.0
TiO2 (mp-390) <1 1 1> <0 0 1> 0.078 216.9
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.079 196.3
Te2W (mp-22693) <0 1 0> <0 0 1> 0.082 268.6
Mg (mp-153) <1 0 1> <0 0 1> 0.083 206.6
Te2W (mp-22693) <0 1 1> <0 0 1> 0.084 289.2
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.095 289.2
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.101 155.0
Al (mp-134) <1 1 0> <1 0 0> 0.108 204.2
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.110 340.9
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.110 155.0
CdS (mp-672) <1 1 0> <0 0 1> 0.115 247.9
MgO (mp-1265) <1 0 0> <0 0 1> 0.118 196.3
Ag (mp-124) <1 1 0> <0 0 1> 0.123 124.0
LaF3 (mp-905) <0 0 1> <0 0 1> 0.124 134.3
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.126 340.9
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.127 320.2
InP (mp-20351) <1 1 0> <0 0 1> 0.132 247.9
LiF (mp-1138) <1 0 0> <0 0 1> 0.134 185.9
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.135 278.9
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.138 258.3
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.138 196.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
81 43 1 1 0 0
43 81 1 -1 0 0
1 1 9 0 0 0
1 -1 0 0 0 0
0 0 0 0 0 1
0 0 0 0 1 19
Compliance Tensor Sij (10-12Pa-1)
18 -9.9 -0.9 -45.7 0 0
-9.9 18 -0.9 45.7 0 0
-0.9 -0.9 110.2 0 0 0
-45.7 45.7 0 2699.8 0 0
0 0 0 0 2699.8 -91.4
0 0 0 0 -91.4 55.6
Shear Modulus GV
12 GPa
Bulk Modulus KV
29 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
8 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
19 GPa
Elastic Anisotropy
67.65
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZrBr (mp-504594) 0.3286 0.000 2
LaBr (mp-27679) 0.3415 0.095 2
ScCl (mp-27507) 0.2436 0.021 2
TbBr (mp-27924) 0.1917 0.011 2
YI (mp-1065933) 0.3761 0.096 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
-6.4781 eV
Corrected Energy
-25.9124 eV
-25.9124 eV = -25.9124 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 868
  • 20145
  • 869
Submitted by
User remarks:
  • Zirconium(I) 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)