material

ZrBr

ID:

mp-504594

DOI:

10.17188/1261828


Tags: Zirconium(I) bromide

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
Unknown
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 ↑ ↓

  • 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:
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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Zr_sv Br
Final Energy/Atom
-6.0969 eV
Corrected Energy
-24.3876 eV
-24.3876 eV = -24.3876 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 1168

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)