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.
Tags: Zirconium(III) bromide

Material Details

Final Magnetic Moment
0.013 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
-1.406 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
0.063 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

Electronic Structure

Topological data for ICSD ID 4068 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy
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%)

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:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
4 -1 1 0 0 0
-1 4 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 2
Compliance Tensor Sij (10-12Pa-1)
247.6 42.9 -3.6 0 0 0
42.9 247.6 -3.6 0 0 0
-3.6 -3.6 16.6 0 0 0
0 0 0 1001.9 0 0
0 0 0 0 1001.9 0
0 0 0 0 0 409.3
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
15.07
Poisson's Ratio
0.20

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TiCl3 (mp-571143) 0.2480 0.000 2
TiI3 (mp-23223) 0.0998 0.004 2
RuBr3 (mp-23294) 0.2101 0.000 2
ZrCl3 (mp-22871) 0.2205 0.000 2
RuBr3 (mp-22892) 0.1934 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 Br
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

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 23945
  • 32703
  • 4068
  • 165302
  • 35316
Submitted by
User remarks:
  • Zirconium(III) bromide

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)