material

DyBr3

ID:

mp-864982

DOI:

10.17188/1310296

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

Material Details

Final Magnetic Moment
0.002 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
-1.860 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
3.59 g/cm3

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

Decomposes To
Stable
Band Gap
3.003 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/mmc [194]
Hall
-P 6c 2c
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 ↑ ↓

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]
SiC (mp-11714) <0 0 1> <0 0 1> 0.000 99.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.000 99.3
TePb (mp-19717) <1 1 1> <0 0 1> 0.000 298.0
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.000 298.0
SiC (mp-8062) <1 1 1> <0 0 1> 0.000 99.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.000 99.3
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.000 320.8
Cu (mp-30) <1 1 1> <0 0 1> 0.001 298.0
Al (mp-134) <1 1 1> <1 0 0> 0.002 280.7
AlN (mp-661) <1 1 0> <1 0 1> 0.002 107.1
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.002 298.0
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.003 208.3
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.003 99.3
CdTe (mp-406) <1 1 1> <0 0 1> 0.003 298.0
InSb (mp-20012) <1 1 1> <0 0 1> 0.003 298.0
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.004 120.3
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.004 240.6
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.005 298.0
SiC (mp-11714) <1 1 0> <1 0 1> 0.005 107.1
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.006 298.0
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.007 298.0
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.007 298.0
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.007 208.3
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.007 99.3
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.008 280.7
Te2W (mp-22693) <0 0 1> <0 0 1> 0.008 198.6
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.009 280.7
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.010 320.8
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.010 320.8
MgO (mp-1265) <1 1 1> <1 0 0> 0.013 280.7
ZnO (mp-2133) <0 0 1> <1 0 0> 0.013 280.7
ZnO (mp-2133) <1 0 0> <1 0 0> 0.014 280.7
KCl (mp-23193) <1 1 1> <0 0 1> 0.015 298.0
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.017 200.5
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.018 242.4
YAlO3 (mp-3792) <1 1 0> <1 1 0> 0.019 277.8
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.020 320.8
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.020 277.8
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.020 277.8
C (mp-48) <0 0 1> <1 0 0> 0.020 200.5
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.021 160.4
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.024 280.7
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.024 280.7
AlN (mp-661) <1 0 0> <1 0 0> 0.026 320.8
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.029 320.8
Ni (mp-23) <1 1 1> <1 0 0> 0.032 320.8
Ni (mp-23) <1 1 0> <1 0 0> 0.035 160.4
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.037 280.7
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 0 0> 0.041 160.4
InP (mp-20351) <1 0 0> <1 0 0> 0.042 320.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
1 0 0 -0 0 -0
0 1 0 0 -0 -0
0 0 59 0 0 -0
0 0 0 0 -0 -0
-0 -0 0 -0 0 -0
-0 -0 -0 -0 0 0
Compliance Tensor Sij (10-12Pa-1)
1620.6 -491.5 -6.5 0 0 0
-491.5 1620.6 -6.5 0 0 0
-6.5 -6.5 17.1 0 0 0
0 0 0 2870 0 0
0 0 0 0 2870 0
0 0 0 0 0 4224.2
Shear Modulus GV
4 GPa
Bulk Modulus KV
7 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
0 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
4 GPa
Elastic Anisotropy
71.42
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
InCl3 (mp-862983) 0.0910 0.000 2
YBr3 (mp-865605) 0.0496 0.061 2
LuBr3 (mp-866214) 0.0618 0.000 2
VI3 (mp-865493) 0.0526 0.000 2
LuCl3 (mp-865324) 0.0790 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: Dy_3 Br
Final Energy/Atom
-4.2315 eV
Corrected Energy
-33.8520 eV
-33.8520 eV = -33.8520 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)