material

ZrHCl

ID:

mp-1024958

DOI:

10.17188/1355482

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

Tags: ZrClH ZrBrH-a

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
-1.272 eV

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

Energy Above Hull / Atom
0.075 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
4.34 g/cm3

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

Decomposes To
ZrCl2 + ZrH2
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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
C (mp-48) <0 0 1> <0 0 1> 68.4
C (mp-48) <1 0 0> <1 0 0> 235.1
C (mp-48) <1 0 1> <1 0 1> 174.9
C (mp-48) <1 1 0> <0 0 1> 234.5
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 185.7
AlN (mp-661) <0 0 1> <0 0 1> 156.4
AlN (mp-661) <1 0 0> <1 0 0> 201.5
AlN (mp-661) <1 0 1> <1 1 0> 232.7
AlN (mp-661) <1 1 0> <0 0 1> 244.3
AlN (mp-661) <1 1 1> <0 0 1> 166.1
CeO2 (mp-20194) <1 1 0> <0 0 1> 342.0
CeO2 (mp-20194) <1 1 1> <0 0 1> 156.4
GaAs (mp-2534) <1 0 0> <0 0 1> 97.7
GaAs (mp-2534) <1 1 0> <1 1 0> 232.7
BaF2 (mp-1029) <1 0 0> <1 0 0> 201.5
BaF2 (mp-1029) <1 1 0> <0 0 1> 273.6
BaF2 (mp-1029) <1 1 1> <0 0 1> 68.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 68.4
SiO2 (mp-6930) <1 0 0> <1 0 0> 167.9
SiO2 (mp-6930) <1 0 1> <0 0 1> 244.3
SiO2 (mp-6930) <1 1 0> <1 1 1> 294.9
KCl (mp-23193) <1 0 0> <1 0 0> 201.5
KCl (mp-23193) <1 1 1> <0 0 1> 68.4
DyScO3 (mp-31120) <0 0 1> <0 0 1> 97.7
DyScO3 (mp-31120) <0 1 1> <1 0 0> 167.9
DyScO3 (mp-31120) <1 0 0> <0 0 1> 136.8
DyScO3 (mp-31120) <1 0 1> <0 0 1> 273.6
InAs (mp-20305) <1 0 0> <1 0 0> 201.5
InAs (mp-20305) <1 1 0> <0 0 1> 273.6
InAs (mp-20305) <1 1 1> <0 0 1> 68.4
ZnSe (mp-1190) <1 0 0> <0 0 1> 97.7
ZnSe (mp-1190) <1 1 0> <1 1 0> 232.7
KTaO3 (mp-3614) <1 0 0> <0 0 1> 48.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 116.3
KTaO3 (mp-3614) <1 1 1> <0 0 1> 29.3
InP (mp-20351) <1 0 0> <1 1 0> 174.5
InP (mp-20351) <1 1 0> <1 1 0> 290.8
InP (mp-20351) <1 1 1> <0 0 1> 185.7
Te2W (mp-22693) <0 0 1> <0 0 1> 156.4
Te2W (mp-22693) <0 1 0> <0 0 1> 273.6
CdWO4 (mp-19387) <0 0 1> <1 0 0> 235.1
CdWO4 (mp-19387) <0 1 0> <0 0 1> 244.3
CdWO4 (mp-19387) <0 1 1> <0 0 1> 244.3
CdWO4 (mp-19387) <1 0 0> <0 0 1> 127.0
CdWO4 (mp-19387) <1 0 1> <0 0 1> 342.0
CdWO4 (mp-19387) <1 1 0> <0 0 1> 244.3
CdWO4 (mp-19387) <1 1 1> <0 0 1> 273.6
TePb (mp-19717) <1 0 0> <1 0 0> 134.3
TePb (mp-19717) <1 1 0> <0 0 1> 312.7
TePb (mp-19717) <1 1 1> <0 0 1> 302.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
99 19 -18 5 0 0
19 99 -18 -5 0 0
-18 -18 -56 0 0 0
5 -5 0 13 0 0
0 0 0 0 13 5
0 0 0 0 5 40
Compliance Tensor Sij (10-12Pa-1)
10.4 -2.7 -2.5 -4.5 0 0
-2.7 10.4 -2.5 4.5 0 0
-2.5 -2.5 -16.2 0 0 0
-4.5 4.5 0 77.2 0 0
0 0 0 0 77.2 -9.1
0 0 0 0 -9.1 26.2
Shear Modulus GV
24 GPa
Bulk Modulus KV
12 GPa
Shear Modulus GR
25 GPa
Bulk Modulus KR
-95 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
-41 GPa
Elastic Anisotropy
-1.42
Poisson's Ratio
0.87

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CuI (mp-570081) 0.6514 0.001 2
CuI (mp-570136) 0.6708 0.000 2
NiTe (mp-10264) 0.7405 0.000 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 H Cl
Final Energy/Atom
-5.6189 eV
Corrected Energy
-33.7132 eV
-33.7132 eV = -33.7132 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • ZrClH
  • ZrBrH-a
  • sample prepared from ZrCl, powder (determination of cell and structural parameters)

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)