material

ZrBr
ID:

mp-504594
DOI:

10.17188/1261828

Tags: Zirconium(I) bromide High pressure experimental phase

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
-1.008 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
5.43 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

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]
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.000 205.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.000 205.6
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.003 205.6
Ge (mp-32) <1 1 1> <0 0 1> 0.006 173.1
Mg (mp-153) <1 1 1> <0 0 1> 0.010 151.5
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.011 75.7
CdTe (mp-406) <1 1 1> <0 0 1> 0.013 75.7
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.018 270.5
InSb (mp-20012) <1 1 1> <0 0 1> 0.020 75.7
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.020 184.0
C (mp-48) <1 1 0> <0 0 1> 0.028 335.4
Ni (mp-23) <1 0 0> <0 0 1> 0.029 86.6
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.029 205.6
GaAs (mp-2534) <1 1 1> <0 0 1> 0.031 173.1
Si (mp-149) <1 1 1> <0 0 1> 0.033 205.6
Cu (mp-30) <1 1 1> <0 0 1> 0.038 205.6
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.039 270.5
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.043 281.3
SiC (mp-7631) <1 1 0> <0 0 1> 0.049 162.3
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.051 357.1
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.057 173.1
Mg (mp-153) <1 0 1> <0 0 1> 0.060 205.6
GaN (mp-804) <1 1 1> <0 0 1> 0.063 151.5
CdS (mp-672) <1 1 1> <0 0 1> 0.064 259.7
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.065 227.2
Al (mp-134) <1 1 0> <1 0 0> 0.077 205.3
TePb (mp-19717) <1 1 0> <0 0 1> 0.077 303.0
GaN (mp-804) <1 1 0> <0 0 1> 0.081 292.2
Ni (mp-23) <1 1 0> <0 0 1> 0.083 86.6
C (mp-48) <1 1 1> <0 0 1> 0.087 335.4
C (mp-48) <1 0 0> <0 0 1> 0.090 173.1
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.096 75.7
CdS (mp-672) <1 1 0> <0 0 1> 0.096 346.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.099 10.8
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.100 227.2
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.102 205.3
GaN (mp-804) <1 0 0> <0 0 1> 0.102 270.5
TePb (mp-19717) <1 1 1> <0 0 1> 0.106 75.7
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.107 335.4
WS2 (mp-224) <1 1 0> <0 0 1> 0.107 313.8
LaF3 (mp-905) <1 1 0> <0 0 1> 0.109 281.3
BN (mp-984) <1 1 0> <0 0 1> 0.109 270.5
BN (mp-984) <1 1 1> <0 0 1> 0.113 335.4
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.114 259.7
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.114 238.1
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.115 259.7
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.120 292.2
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.122 162.3
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.124 97.4
Si (mp-149) <1 1 0> <0 0 1> 0.127 292.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
83 48 5 -3 0 -0
48 83 5 3 -0 -0
5 5 6 0 0 -0
-3 3 0 0 -0 -0
0 -0 0 -0 0 -3
-0 -0 -0 -0 -3 18
Compliance Tensor Sij (10-12Pa-1)
566.9 -558.7 -6.8 7724 0 0
-558.7 566.9 -6.8 -7724 0 0
-6.8 -6.8 186.4 0 0 0
7724 -7724 0 108740.4 0 0
0 0 0 0 108740.3 15447.9
0 0 0 0 15447.9 2251.2
Shear Modulus GV
11 GPa
Bulk Modulus KV
32 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
6 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
19 GPa
Elastic Anisotropy
2516.02
Poisson's Ratio
0.36

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZrCl (mp-27440) 0.3286 0.000 2
TbBr (mp-27924) 0.3424 0.012 2
YI (mp-1065933) 0.2660 0.095 2
ZrBr (mp-1066783) 0.3448 0.068 2
ZrCl (mp-1067974) 0.3741 0.058 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
-6.0964 eV
Corrected Energy
-24.3858 eV
-24.3858 eV = -24.3858 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 1168
Submitted by
User remarks:
  • Zirconium(I) bromide
  • High pressure experimental phase

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)