material

ZrBr3

ID:

mp-23247

DOI:

10.17188/1199362

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

Tags: Zirconium(III) bromide Zirconium(III) bromide - beta

Material Details

Final Magnetic Moment
-0.026 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-1.406 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
3.60 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 ↑ ↓

  • 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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
C (mp-48) <0 0 1> <0 0 1> 0.000 194.6
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.001 235.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.002 194.6
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.002 235.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.003 194.6
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.003 194.6
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.003 194.6
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.004 194.6
TbScO3 (mp-31119) <1 1 1> <1 1 1> 0.005 284.9
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.006 194.6
Al (mp-134) <1 1 1> <0 0 1> 0.006 194.6
LaF3 (mp-905) <1 0 0> <1 0 1> 0.008 270.8
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.008 135.4
TePb (mp-19717) <1 0 0> <0 0 1> 0.008 340.5
DyScO3 (mp-31120) <1 1 1> <1 1 1> 0.009 284.9
LaF3 (mp-905) <1 1 0> <1 0 0> 0.009 94.2
InAs (mp-20305) <1 1 1> <0 0 1> 0.010 194.6
TiO2 (mp-390) <1 0 0> <0 0 1> 0.010 145.9
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.010 340.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.011 329.7
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.011 194.6
Ni (mp-23) <1 1 1> <0 0 1> 0.012 145.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.012 194.6
C (mp-66) <1 1 1> <0 0 1> 0.013 194.6
CdS (mp-672) <0 0 1> <0 0 1> 0.013 194.6
SiC (mp-11714) <1 1 0> <1 0 0> 0.013 329.7
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.014 270.8
TiO2 (mp-390) <1 0 1> <1 0 0> 0.014 235.5
Ni (mp-23) <1 1 0> <0 0 1> 0.015 340.5
LaF3 (mp-905) <1 0 1> <1 1 1> 0.016 284.9
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.016 329.7
GaN (mp-804) <1 0 1> <0 0 1> 0.016 243.2
GdScO3 (mp-5690) <1 1 1> <1 1 1> 0.017 284.9
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.017 340.5
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.018 340.5
AlN (mp-661) <0 0 1> <1 0 0> 0.018 235.5
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.018 282.6
AlN (mp-661) <1 0 1> <1 0 0> 0.020 141.3
TePb (mp-19717) <1 1 0> <0 0 1> 0.021 243.2
CdSe (mp-2691) <1 1 1> <0 0 1> 0.022 194.6
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.023 203.1
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.024 340.5
GaSb (mp-1156) <1 1 1> <0 0 1> 0.025 194.6
CdTe (mp-406) <1 0 0> <0 0 1> 0.027 340.5
MgO (mp-1265) <1 1 0> <1 0 0> 0.027 235.5
InSb (mp-20012) <1 0 0> <0 0 1> 0.029 340.5
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.029 340.5
CdTe (mp-406) <1 1 0> <0 0 1> 0.029 243.2
C (mp-66) <1 0 0> <1 0 0> 0.029 188.4
PbSe (mp-2201) <1 1 1> <0 0 1> 0.029 194.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
5 -1 1 0 0 0
-1 5 1 0 0 0
1 1 60 0 0 0
0 0 0 1 0 0
0 0 0 0 1 0
0 0 0 0 0 3
Compliance Tensor Sij (10-12Pa-1)
225.9 30.5 -3.8 0 0 0
30.5 225.9 -3.8 0 0 0
-3.8 -3.8 16.6 0 0 0
0 0 0 1045.7 0 0
0 0 0 0 1045.7 0
0 0 0 0 0 390.9
Shear Modulus GV
5 GPa
Bulk Modulus KV
8 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
5 GPa
Elastic Anisotropy
14.87
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Br Zr_sv
Final Energy/Atom
-4.7645 eV
Corrected Energy
-38.1160 eV
-38.1160 eV = -38.1160 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 23945
  • 35316
  • 4068
  • 165302
  • 32703

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)