material

DyBr3

ID:

mp-864982

DOI:

10.17188/1310296

Warnings: [?]
  1. Volume change > 20.0%

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
-1.860 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
  • 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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
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)